Crystallographic Principal Modulation and Metal Core – Crystal Structure Exchangeable: Computational And Molecular Docking Simulation

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El Sayed This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-996292/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Keeping in mind, the structural analysis can be modified and regulated with computational background then advances in complex structural analysis thereof. Crystallographic data of metal complexes can be modulated to form a huge number of other metal complexes that can be synthesized and applied in recent further fields. The crystal structure of Pd complex was studied as previously reported and identified to be exchanged with other metals such Zn and Ni. DFT methodology was applied to investigate the difference in electronic properties of these complexes-exchangeable metals. Spectroscopic studies were performed to compare the difference in results. Hirschfeld surface analysis deeply illustrated the intermolecular contacts of the reported Pd crystal structure. Molecular docking simulation was applied on the previously synthesized complex and the investigated ones using E-coli protein target with comparison in details. Spectroscopy Materials Chemistry crystallographic modulation computational analysis DFT method Hirschfeld surface molecular docking Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Figure 7 Figure 8 Figure 9 Figure 10 1. Introduction Transition metals, that represent the core of coordination chemistry, are used in several purposes such catalytic and biological antitumor fields. These applications stimulate the researchers to think in more advance of modulation larger molecular systems perform the same behavior like analogues [ 1 ]. Several studies on platinum complexes succeeded in exploring them as a proved drugs as antitumor agents [ 2 , 3 ]. Palladium is a soft lewis acid like platinum and have similar biological and thermodynamic properties, due to this reason, palladium-based compounds were synthesized and gave a large area for studying their biological behavior [ 4 , 5 ]. Several interesting works in the literature were recently reported measuring different intensities in palladium-based complexes activity on species variations like fungi and bacteria [ 6 – 10 ]. It was recently demonstrated that palladium (II) complexes including a thiazoline derivative ligand helped in reduction of proliferation capacity also induced apoptosis in the cell lines of colon HT-29 and lymphoma U-937 [ 11 ]. Coordinated ligand modifications in metal center also enhance the cytotoxic activity of metal complexes [ 12 – 14 ]. Examining the geometrical structure of most Pd-complexes, it was found that 4-bonded coordinated structure locate between tetrahedral and square planar geometrical pathway depending on the electronic configuration of the metal. Also, a mutual arrangement around the planar environment basically depends the interacting molecular orbitals resulting the implementation of optimal planar geometry of the compound causing ligand-ligand charge transfer reactions [ 15 – 17 ] To view of mentioned above, researches move towards the molecular design study of many metal complexes preferring the square-planar structure. The widespread availability on compound transformation and atoms rearrangement with different computational approaches open the door to exploring and investigating different models may be carry significant properties help in several aspects. Drug design can export the same meaning of metal-coordination modulated compounds. Density functional theory (DFT) methods are a strong and powerful computational technique in molecular modeling and drug design. Beside metals, ligands act as heterocyclic chelated systems help strongly in investigating the bioactive systems in pharmaceutical and medicinal applications. The aim of this current study motivates investigation of metal-core complexes with distinguishable properties which lead to preference of metal complexes crystal structure synthesis but no other formed. Crystallographic modification structure gives new results about the formation of the crystal structure. Pd-heterocyclic framework was selected as a synthesized crystal structure to implement and design a structure model with different metals such Zn and Ni. These types of metals were selected according to their ultra-ability in forming complexes with different heterocyclic ligands with different geometries. 2. Methodology 2.1. Experimental background X-ray data of Pd-morpholine derivative complex was translated in a CIF file which was significantly downloaded from the Crystallography Open Database (COD), http://www.crystallography.net . These data are publicly available for researchers in order to make investigation and modifications leading to further study. Pd- complex CIF file was read in mercury software to detect the short contacts in the crystal unit especially intra and intermolecular H-bond formation. From the data gathered, it was found that palladium has a square planar geometrical structure with bidentate chelating ligand and two coordinated Cl atoms [ 18 ]. According to the mode of binding, the metal-complexes in Fig. 1 occur in the cis isomer and face difficulties in trans-isomer synthesis. The chelating morphine derivative ligand bind with the mode to be difficult undergoes rotation. Also, the aliphatic and aromatic ring strains hinder the structure transformation. Exchanging of Pd from second raw of periodic table with Ni in the first raw but at the same group with similar general electronic configuration can explore other synthesized Ni-complexes have the same electronic behavior like Pd-complexes. Also, exchanging of Pd-complexes with other first raw periodic table metal such Zn in other group give the chance to investigate its comparable crystallographic behavior. 2.2. Computational advances Powerful supported computational programs were used in this study. Guassian 09 software [ 19 ] was applied on the X-ray structure of Pd complex and its modified crystallographic data included using B3LYP/LanL2DZ method that involve a wide range of molecular systems calculations especially metal core complexes [ 20 ]. Guass view [ 21 ] and mercury 4.0 software [ 22 ] were used for output structure visualization, atom labelling and color editing. Molecular docking simulation was applied using iGemdock software [ 23 ] under the default setting. E-coli expression system was selected for this analysis, where the types of organisms responsible for bacterial infection are Listeria monocytogenes protein target of PDB 1O6S and Brucella suis protein target of PDB 2BHM were downloaded from the protein data bank ( https://www.rcsb.org/ ) as a PDB file. There was a preparation step in which water, ions and any extra useful species should be removed from the receptor. The investigated guest complexes were used in their optimized structure. Hirschfeld and different fingerprint plots were studied using crystal explorer 21.5 program [ 24 ]. The results originated from the crystallographic file of Pd-morpholine derivative complex. 3. Results And Discussion 3.1. Experimental work investigation As shown in Fig. 2 the huge number of short contacts in the Pd-complex crystal structure gives evidence about the perfect arrangement of molecules in the unit cell and that leading to think about formation of other metal complexes of parallel arrangement including the same chelating ligand species. Atom speciation short contacts occupy an important space including intramolecular C..H, intermolecular O..H and intramolecular besides intermolecular Cl..H contacts, but the investigated results not show N..H and S..H either intra or intermolecular contact type. This is attributed to the chelating bidentate ligand (coordinate with N and S) face most of its electronic density around the core of Pd metal. 3.2. DFT crystallographic modulation To compare between the modulated metal structures with the experimental data, Table 1 presents some important geometrical bond lengths and bond angles of the studied complexes. The observed X-ray geometrical indices were compared with the calculated results using DFT/B3LYP/LanL2DZ effective method in gas phase. The experimental Pd1-S2, pd1-Cl3, Pd1-Cl4 and Pd1-N5 bond lengths have values 2.260, 2.328, 2.293 and 2.102 Å, respectively. There is a satisfied computational result with the experimental ones except in case of Zn-morpholine complex in which Zn1-S2 bond length is 2.692Å. This difference may be attributed to the weak bond formed between Zn atom and S atom of the ligand destroying the molecular stability of the unit cell structure. X-ray bond angles of S2-M1-Cl3, S2-M1-Cl4, S2-M1-N5, Cl3-M1-Cl4, Cl3-M1-N5 and Cl4-M1-N5 are 169.0, 88.1, 89.1, 91.0, 92.7 and 174.3 o , respectively. evaluating the bond angles of the studied complexes, it was found the computational results of Pd- complex move in the same trend leading to formation of a square planar structure, also, in case of Ni-complex the data calculated are relatively closer to P-complex indicating a square planar Ni-complex formation. On the contrary, the data investigated for Zn-complex not as the same in both Pd- and Ni structures. Bond angles values in Zn-complex insight a tetrahedral structure formation. Fig. 3 illustrates theoptimized structures of the studied complexes with full labeled atoms. Table 1 Geometrical parameters of X-ray Pd complex and the modulated structures (Pd, Zn and Ni) using DFT/LanL2DZ method Experimental X-ray Pd-complex DFT/B3LYP/ LanL2DZ Zn-complex DFT/B3LYP/ LanL2DZ Ni-complex DFT/B3LYP/ LanL2DZ Bond Length(Å) M1-S2 2.260 2.356 2.692 2.355 M1-Cl3 2.328 2.387 2.292 2.238 M1-Cl4 2.293 2.373 2.294 2.231 M1-N5 2.102 2.182 2.198 2.056 S2-C21 1.820 1.907 1.911 1.902 S2-C24 1.787 1.87 1.862 1.872 N5-C6 1.496 1.523 1.519 1.526 N5-C15 1.500 1.522 1.521 1.524 N5-C18 1.513 1.516 1.509 1.517 C9-O35 1.423 1.464 1.464 1.464 C12-O35 1.424 1.461 1.463 1.461 Bond angle S2-M1-Cl3 169.0 174.2 97.3 169.6 S2-M1-Cl4 88.1 88.2 111.9 86.03 S2-M1-N5 89.1 88.5 87.4 89.8 M1-S2-C21 97.3 106.5 84.9 94.9 M1-S2-C24 110 93.3 113.8 107.5 Cl3-M1-Cl4 91.0 92.0 134.5 91.8 Cl3-M1-N5 92.7 91.6 107.1 93.1 Cl4-M1-N5 174.3 175.8 109.6 173.5 M1-N5-C6 108.9 109.7 107.3 109.9 M1-N5-C15 110.0 107.4 107.1 107.4 M1-N5-C18 108.5 108.7 109.6 110.3 *M = Pd, Ni, Zn To examine the natural bond orbital analysis, the atomic charges of the compound must be in the full optimized state till reach the ground state stationary point. Table 2 present the atomic charges calculated with NBO method for the studied complexes optimized in gas state. Imaginarily about the electronic behavior around the central metal atom increase according to the affinity of the metal to electrons. The atomic partial charge around Pd is 0.187 and around Ni atom is 0.242, these values are positive small compared with Zn atom (1.043). This difference in charges indicate the atomic orbitals of Pd and Ni become strongly combined with the atomic orbitals of coordinated ligands that can lead to a markedly increasing in metal-ligand charge transfer but the atomic orbitals combination is considered as a weak metal-ligand charge transfer reaction. Also, the strong combination in atomic orbitals of Pd and Ni can be proved by the high positive charge value on S2 atom (0.381 and 0.369) compared with the value (0.198) in Zn-complex. The charges on Cl atoms are small with negative values in both Pd and Ni complexes, on the contrary, charges on Cl atoms are higher with negative values. As the same comparison for N atom, but for O atom the charges mostly as the same in the three complexes. Table 2 NBO charges of the studied M-complexes using computational analysis. Atom Pd-complex DFT/LanL2DZ Zn-complex DFT/LanL2DZ Ni-complex DFT/LanL2DZ M1 0.187 1.043 0.242 S2 0.381 0.198 0.369 Cl3 -0.396 -0.626 -0.397 Cl4 -0.367 -0.625 -0.374 N5 -0.532 -0.664 -0.553 C6 -0.238 -0.244 -0.240 H7 0.261 0.241 0.261 H8 0.230 0.240 0.228 C9 -0.079 -0.079 -0.078 H10 0.176 0.180 0.176 H11 0.234 0.232 0.234 C12 -0.078 -0.079 -0.078 H13 0.234 0.233 0.234 H14 0.175 0.178 0.175 C15 -0.244 -0.251 -0.246 H16 0.223 0.239 0.222 H17 0.261 0.242 0.262 C18 -0.227 -0.229 -0.228 H19 0.239 0.236 0.237 H20 0.223 0.219 0.222 C21 -0.508 -0.510 -0.511 H22 0.246 0.254 0.243 H23 0.250 0.250 0.251 C24 -0.168 -0.177 -0.164 C25 -0.233 -0.226 -0.233 H26 0.225 0.230 0.227 C27 -0.201 -0.203 -0.201 H28 0.227 0.226 0.227 C29 -0.203 -0.204 -0.204 H30 0.227 0.226 0.227 C31 -0.193 -0.198 -0.194 H32 0.232 0.231 0.231 C33 -0.206 -0.217 -0.208 H34 0.254 0.251 0.252 O35 -0.612 -0.617 -0.613 Quantitative structure activity relationship (QSAR) mainly depends on the core indices construct the activity versus stability framework of complexes. The insight to energy leading to investigation the highest occupied and lowest unoccupied molecular orbital energies (E HOMO and E LUMO ) which control the electronic properties of the studied complexes. Some important reactivity parameters were calculated as the following: I = - E HOMO (1) A = - E LUMO (2) η = (I-A)/2 (3) µ = - (I+A)/2 (4) σ = 1/ η (5) E GAP = E LUMO - E HOMO (6) The data calculated present in Table 3 where the dipole moment values indicate whether is most polarizable compound. Pd-complex show higher dipole moment value (13.335) then Ni-complex (12.838) and the the lower is of Zn-complex (10.877). the relation between these parameters and stability of compounds can mainly help in the chemical reactions whose these compounds associated [ 25 ] The frontier molecular orbitals (FMOs) of Pd-complex occur in levels with energies enough to motivate compound stabilization (E GAP = 5.74 ev) through electron transition where it is relatively small compared with the other complexes. Also, other parameters significantly control the compounds stability and reactivity such as ionization potential (I), electron affinity (A), chemical potential (µ), chemical hardness (η) and global softness (σ) were calculated and tabulated. Also, a helpful polarizability index (α) was calculated and indicated that Pd-complex is the most polarizable molecular structure (207.089). Figure 4 shows the FMOs of the studied complexes with the energy of each level where the highest occupied molecular orbital (HOMO) contribution is mainly on the whole coordinated N ring bearing O atom in both Pd and Ni complexes, but this contribution not appear in Zn-complex. This aimed to that Pd and Ni-morpholine derivative complexes mostly act in the same as structural and electronic behavior. Table 3 Reactivity parameters of the studied complexes in gas phase with B3LYP/6-311g (d,p) Parameter Pd- complex Zn-complex Ni-complex E (Hartee) -764.206 -703.110 -806.778 D (debye) 13.335 10.877 12.838 E HOMO (ev) -6.80 -7.05 -7.10 E LUMO (ev) -1.06 -0.93 -0.73 E GAP (ev) 5.74 6.12 6.37 I 6.80 7.05 7.10 A 1.06 0.93 0.73 η 2.87 3.06 3.19 µ -3.93 -3.99 -3.92 σ 0.348 0.327 0.313 α (a.u.) 207.089 180.825 196.643 3.3. IR Spectroscopic analysis Differences in spectroscopic data analysis between the modulated and reported structures seem to be simple. Fig. 5 shows DFT/IR and Raman spectral bands obtained for the reported Pd complex and the modulated Zn-, Ni- complexes. Vibrational frequencies were taken in the range of 500-4000 cm -1 and were performed by normal modes that corresponding to the ground state molecular electronic structure [ 26 , 27 ]. The characteristic bands of the three studied molecular structures varies in their absorbance and scatter intensity from strong into weak contribution. Very simple variations in the peak position and intensity especially the position of M-coordinated atom peak due to the electronic environment surrounded by the band group. Mostly in all studied cases, the peaks appear in the position range 3238cm -1 – 3216cm -1 are corresponding to =C-H aromatic group, whereas the peaks located at 3181cm -1 - 3007cm -1 are characteristic to -C-H aliphatic group. C=C stretching peak appear at 1626 cm -1 . The observed peak at 1313 cm -1 is attributed to C-O stretching bond analysis. There are also some weak peaks appear in the range 1081cm -1 – 1057cm -1 that corresponding to C-C and C-N stretching single bonds. The band at 614 cm -1 is corresponding to C-S bond. A strong peak appears at 1523 cm -1 is corresponding to -C-H bending. Pd-N stretching band appears at 549 cm -1 . Pd-Cl appears at 346 cm -1 but not occur in the computational scale. Ni-N band occurs at 552 cm -1 , while Zn-N band appears at 536 cm -1 . 3.4. UV-Vis spectra detection (TD-DFT) CPCM model in DT-DFT method is best describe the behavior of electronic transitions in the molecular structure. Fig. 6 shows the different transition states for the studied optimized Pd, Zn and Ni complexes. It was observed that there are three transitions with different excitation environment. Mentioned to UV/Vis spectra of Pd-complex, the orbital contribution in the three transitions involve HOMO-2, HOMO-1 and HOMO to only LUMO state. This case indication about the limitation of electron transfer to higher unoccupied states and that must need higher absorption energy for successive electronic transitions. In case of Ni-complex, the peaks appear in higher wavelength range with small absorbance values, that may be increasing the difficulty for Ni-morpholine derivative crystal structure formation in the same condition of Pd-complex synthesis. The orbital contribution as the same in Pd-complex in transition to only LUMO level while there are successive transitions between HOMO and its lower states. In case of Zn-complex, UV/Vis spectra appeared at lower wavelength higher absorbance. These transitions are allowed for the ligand intra-excitation states (n-π* and π-π*) but d-d transition, that distinguish the metal-ligand transition, not observed. The excitation energy for each transition and orbital contribution are tabulated in Table 4 . Table 4. Excitation energies, maximum wavelengths, oscillator strengths and % orbital contribution for the studied experimental and modulated crystal structures. Compound Spectral line number Excitation energy (eV) λmax (nm) F Type of transition contribution % orbital Pd-complex 1 2.128 582.72 0.0023 HOMO→LUMO 64.8 2 2.295 540.31 0.0001 HOMO-1→LUMO 63.7 3 2.408 514.82 0.0041 HOMO-2→LUMO 56.2 Ni-complex 1 1.071 1157.41 0.0001 HOMO→LUMO 60.37 2 1.372 903.92 0.0001 HOMO-2→LUMO 43.40 HOMO-1→LUMO 37.65 3 1.429 867.74 0.0001 HOMO-3→LUMO 52.10 HOMO-2→LUMO 20.04 Zn-complex 1 5.227 237.18 0.0024 HOMO-2→LUMO 48.71 HOMO-1→LUMO 47.40 2 5.372 230.81 0.0610 HOMO-1→LUMO 53.20 HOMO→LUMO 35.60 3 5.469 226.70 0.0369 HOMO-1→LUMO 33.99 HOMO→LUMO 60.39 3.5. Hirschfeld surface analysis of Pd-complex structure This type of analysis discusses the percent quantity of crystal structure intermolecular contacts represented with red spots. Fig. 7 shows these surface analytical contacts for Pd-complex. 3D-fingerprint plots in Fig. 8 give evolution about the percent atom pairs contacts where all the contact atom pair types present as a whole percent 100%. The close contact between the inside Cl layered atom to the outside H atom gives 18.4%. The inside O to outside H gives 3.5%, while the inside S atom to outside H atom gives 2.5% contact. The crystal packing of Pd-complex (unit cell dimensions 1:1:1) present in Fig. 9 as the close intermolecular contacts are represented in red lines. The maximum bond distance of these contacts was chosen as 2.70 Ǻ where there are different types of atom pair intermolecular contacts. Increasing the contact distance (> 2.70 Ǻ), larger types of interactions appear around the crystal structure of Pd-complex. Due to different types of heteroatoms, the crystal structure packing is strong between the molecules and that lead to a significant arrangement of the crystal structure [ 28 ]. 3.6. Molecular docking simulation As a part of molecular behavior for complexes toward the biological inhibition process, the studied metal-morpholine derivative complexes were docking investigated in binding with 1O6S and 2BHM receptor codes. Figure 10 visualizes the molecular docking of the three studied metal-complexes with either 1O6S and 2BHM protein receptors. Furthermore, the best explored 1O6S results of molecular docking for Ni- and Zn-morpholine derivative complexes located in the same position pocket with total fitting energy of -59.80 Kcal/mol and -58.70 kcal/mol while the previously synthesized Pd-morpholine derivative complex in other protein position with total docking score of -60.300 kcal/mol. For the three complexes, the docking score energies are significantly the same but the difference in the type and number of bound protein amino acids. As shown from Table 5 , Pd-complex binds with 7 amino acids and the mode of binding either H-bond or VdW interaction through different heteroatoms of morpholine derivative ligand. While Ni-complex and Zn-complex bind with11 and 10 amino acids respectively with variation in binding site energy. In case of docking with 2BHM protein target, the best docked score found that Pd- and Zn- complexes bind with protein amino acids closely in similar position while Ni-complex bind in other position. This may depend on the electronic behavior on the surface of the complex where this is obvious from the ultra-folding of morpholine derivative ligand of Zn-complex during docking analysis. Molecular docking data are present in Table 6 , the total score energy for Pd-,Ni- and Zn-complexes are -64.800, -65.400 and -61.200 kcal/mol. Pd-complex is surrounded by 7 types of binding amino acids, but Ni- and Zn- complexes are surrounded by 6 binding amino acids in the target pocket. Table 5 the total energy score (fitting) of the studied M-complexes with 1O6S target M- Complex Pd- morpholine derivative Ni- morpholine derivative Zn- morpholine derivative Energy (kcal/mol) -60.300 -59.800 -58.700 H- ASN-282 -2.780 0.000 0.000 H- ASP-67 0.000 -3.500 -1.578 H- TYR-74 0.000 -2.500 0.000 V- GLN-82 0.000 -0.656 -4.506 V- ARG-85 0.000 -4.651 -0.336 V- ASN-282 -4.911 0.000 0.000 V- LYS-25 -5.858 0.000 0.000 V- LYS-33 -5.100 0.000 0.000 V- VAL-34 -4.596 0.000 0.000 V- TYR-36 -4.592 0.000 0.000 V-THR-57 -4.945 0.000 0.000 V-S-GLU-64 0.000 -4.157 -9.861 V- PRO-65 0.000 -2.206 -4.286 V- LEU-66 0.000 -5.541 -5.389 V- ASP-67 0.000 -1.877 -5.712 V- ASP-67 0.000 -3.689 -6.278 V- ARG-70 0.000 -8.589 -7.038 V- ILE-71 0.000 -5.637 -0.976 Table 6 the total energy score (fitting) of the studied M-complexes with 2BHM target complex Pd-morpholine derivative Ni- morpholine derivative Zn- morpholine derivative Energy (kcal/mol) -64.800 -65.400 -61.200 H- GLY-174 0.000 -3.500 0.000 H- ASN-225 -2.604 0.000 -2.453 V- PRO-135 -4.590 0.000 -0.091 V- ASN-225 -7.136 0.000 0.000 V- ASP-99 0.000 -4.397 0.000 V-ASP-99 0.000 -6.596 0.000 V-ASP-103 0.000 -5.550 0.000 V- TYR-204 0.000 -6.886 0.000 V- TYR-206 0.000 -18.614 0.000 V- MET-131 -0.997 0.000 -5.511 V- MET-131 -0.024 0.000 -4.745 V- MET-212 -0.237 0.000 -6.061 V- ASN-225 -6.858 0.000 -2.754 Conclusion The metal-core exchangeable X-ray structure exported some important investigations related to different properties of the exchanged metal atoms, for example, the electronic and orbital configuration of the metal can alter the crystal structure and mode of binding. Pd-complex previously exhibit a distorted square planar structure in its crystal unit, but with exchangeable pattern, it was found that Zn-complex exhibited the distorted tetrahedral structure. In construct, Ni-complex appeared as a distorted square planar geometry in its modulated X-ray structure like Pd-complex. The electronic transition study investigated that there is some difficulty in synthesis of the modulated first periodic table raw complexes at the same conditions of Pd-synthesis. Molecular docking simulation analysis selected E-coli as the expression system to evaluate the total energy score of the three studied complexes with 1O6S and 2BHM protein targets. Declarations Declaration of Competing Interest The author declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Funding No funding applicable for this article Conflicts of interest/Competing interests: No potential conflict of interest was reported by the authors Availability of data and material: My manuscript and associated personal data will be shared with Research Square for the delivery of the author dashboard. Code availability: Not available Author contributions: Material preparation, data collection, and analysis, the first draft of the manuscript was performed and written by Doaa S El-Sayed References Soliman AA, Amin MA, Sayed AM, Abou-Hussein AAA, Linert W, (2019) Cobalt and copper complexes with formamidine ligands: Synthesis, crystal X-ray study, DFT calculations and cytotoxicity. 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J Chem Phys 98:5648. https://doi.org/10.1063/1.464304 Dennington R, Keith TA, Millam JM, GaussView, Version 6.1, Semichem Inc., Shawnee Mission, KS, 2016 Macrae CF, Sovago I, Cottrell SJ, Galek PTA, McCabe P, Pidcock E, Platings M, Shields GP, Stevens JS, Towler M, Wood PA (2020) J Appl Cryst 53:226–235. [DOI: 10.1107/S1600576719014092] Y.F. Chen, Y.J. Chen, J.M. Yang, GEMDOCK: An Integrated Environment for Computer-aided Drug Design and Its Applications, (2007) Spackman PR, Turner MJ, Mckinnon JJ, Wolff SK, Grimwood DJ, Jayatilaka D, Spackman MA (2021) Crystal explorer 21.5. University of Western Australia P. Geerlings, F. De Proft. "Chemical Reactivity as Described by Quantum Chemical Methods" Int. J.Mol. Sci. 3(4) (2002) 276–309. https://doi.org/10.3390/i3040276 Manookian B, Hernandez ED, Baer MD, Mundy CJ, Jentoft FC, Auerbach SM (2020) Experimental and DFT Calculated IR Spectra of Guests in Zeolites: AcyclicOlefins and Host–Guest Interactions. J Phys Chem C 124(19):10561–10572 Ji Y, Yang X, Ji Z, Zhu L, Ma N, Chen D, Cao Y (2020) DFT-calculated IR spectrum amide I, II, and III band contributions of N methylacetamide fine components. ACS omega 5(15):8572–8578 L.H. Al-Wahaibi, J. Joubert, O. Blacque, et al. Crystal structure, Hirshfeld surface analysis and DFT studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4 H -1,2,4-triazole, a potential 11β-HSD1 inhibitor. Sci Rep 9, (2019) 19745. https://doi.org/10.1038/s41598-019-56331-z . Supplementary Files graphicalabstract.tif Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-996292","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":58195012,"identity":"a90b14e6-a83e-4a44-b644-8880844e3389","order_by":0,"name":"Doaa S. El Sayed","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA50lEQVRIiWNgGAWjYDCCA2BSgoHh/vuHD2BcIrUcyGE2IEULiJHDJkGUFr7jzQ8//qixkOM7cPZYNU/NHTl+BuaHj27g0SJ55pixNM8xCWPJg31pt3mOPTOWbGAzNs7Bo8XgRoKBNAObROKGwwxmt3nYDiduOMDDJo1fS/rnnz/+SdRvOMZgVszzjygtOWYSvG0SCQZneMyYeduI0CJ55kyZNW+fhOHMG2zJknP7DhtLNhPwC9/x9s03f3yrk+e7wXzww5tvh+X42ZsfPsanBQUw8YBIZmKVgwDjD1JUj4JRMApGwYgBANp7U3WX53y0AAAAAElFTkSuQmCC","orcid":"https://orcid.org/0000-0002-2366-418X","institution":"Alexandria university Faculty of Science","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Doaa","middleName":"S. El","lastName":"Sayed","suffix":""}],"badges":[],"createdAt":"2021-10-19 17:00:38","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-996292/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-996292/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":14878367,"identity":"b8f40b38-43ae-4fe7-bad2-244676e9482b","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":193312,"visible":true,"origin":"","legend":"3D- Geometrical structure of (a) Pd- morpholine derivative (Synthesized crystal structure), (b) Zn-morpholine derivative complex (modulated structure), and (c) Ni-morpholine derivative complex (modulated structure), with labeled coordinated centers","description":"","filename":"fig1.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/b73a594bae310613bba96310.png"},{"id":14878366,"identity":"50e76979-9997-4736-a817-643bd81d1e78","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":397603,"visible":true,"origin":"","legend":"3D print packing X-ray structure of Pd-complex showing short intramolecular and intermolecular short contacts involving sum of VdW radii (dashed – red lines) with specific atoms contact contribution ","description":"","filename":"fig2.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/6bd750b8407eaf534c129b40.png"},{"id":14878369,"identity":"69c9d7d3-da94-4925-af99-29f012886df4","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":104055,"visible":true,"origin":"","legend":"Optimized geometrical structures of metal complexes (Pd, Zn, Ni) with full labeled atom numbers (using DFT/B3LYP method)","description":"","filename":"fig3.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/9078d0ca61e314a3aeb38601.png"},{"id":14878374,"identity":"7c7a35d5-7c3f-4afa-9921-fa9465fa48c0","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":163315,"visible":true,"origin":"","legend":"Schematic diagram describe FMOs energies of the studied complexes using DFT/B3LYP/LanL2DZ method","description":"","filename":"fig4.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/dca09624bea1302bd710b877.png"},{"id":14878375,"identity":"fbd93851-de20-4a65-8721-95c9c931a3f9","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":293034,"visible":true,"origin":"","legend":"Calculated IR and Raman spectra of the optimized complexes","description":"","filename":"fig5.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/430e3ee85e322124eb3c32a8.png"},{"id":14878371,"identity":"c61963ba-ee09-4342-affb-c2f46d1cfa58","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":6,"title":"Figure 6","display":"","copyAsset":false,"role":"figure","size":132736,"visible":true,"origin":"","legend":"Investigated UV-Vis spectra of the studied complexes using TD-DFT method","description":"","filename":"fig6.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/2ed3afd7c9df24e3a54ea80f.png"},{"id":14878376,"identity":"1fd910a6-669b-4a1f-96ec-fe4fd49c19de","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":7,"title":"Figure 7","display":"","copyAsset":false,"role":"figure","size":444677,"visible":true,"origin":"","legend":"3D Hirshfeld surface analysis with red spot interactions for Pd-complex with (a) dnorm (-0.203 – 1.214) (b) shape index (-1.00 -1.00) and (c) Curvedness (-4.00 -0.40)","description":"","filename":"fig7.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/3e523093f68d909461b5e027.png"},{"id":14878741,"identity":"2259df22-75e3-4463-88fb-97d872cf2e89","added_by":"auto","created_at":"2021-10-25 17:13:40","extension":"png","order_by":8,"title":"Figure 8","display":"","copyAsset":false,"role":"figure","size":121273,"visible":true,"origin":"","legend":"3D fingerprint for averall contacts and separate specific heteroatom-H contact","description":"","filename":"fig8.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/92246257c2717a18ce625d3a.png"},{"id":14878372,"identity":"c3f8b36c-4830-489a-bd15-b7b76417460d","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":9,"title":"Figure 9","display":"","copyAsset":false,"role":"figure","size":280211,"visible":true,"origin":"","legend":"Hirschfeld analysis for one molecule present in a crystal structure (1:1:1) showing intramolecular and intermolecular contacts.","description":"","filename":"fig9.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/140193293728921b35ecf24a.png"},{"id":14878378,"identity":"03076a4c-cc75-4a5c-abe2-0773eda82390","added_by":"auto","created_at":"2021-10-25 17:10:40","extension":"png","order_by":10,"title":"Figure 10","display":"","copyAsset":false,"role":"figure","size":969390,"visible":true,"origin":"","legend":"Molecular docking of the studied M-morpholine derivative complexes with (a) 1O6S and (b) 2BHM, protein receptors","description":"","filename":"fig10.png","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/778d99f3f189009eb4693038.png"},{"id":15876503,"identity":"5de09db9-8718-48ba-ac95-116ac2606e35","added_by":"auto","created_at":"2021-11-24 21:23:18","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":3757109,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/9f1a482c-a9c4-4732-b15d-74fde89c95d1.pdf"},{"id":14878740,"identity":"9984fb7f-5d23-405d-b0ef-3b902e68665f","added_by":"auto","created_at":"2021-10-25 17:13:40","extension":"tif","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":519476,"visible":true,"origin":"","legend":"","description":"","filename":"graphicalabstract.tif","url":"https://assets-eu.researchsquare.com/files/rs-996292/v1/0c0955d4221aa71d46896071.tif"}],"financialInterests":"","formattedTitle":"\u003cp\u003eCrystallographic Principal Modulation and Metal Core – Crystal Structure Exchangeable: Computational And Molecular Docking Simulation\u003c/p\u003e","fulltext":[{"header":"1. Introduction","content":"\u003cp\u003eTransition metals, that represent the core of coordination chemistry, are used in several purposes such catalytic and biological antitumor fields. These applications stimulate the researchers to think in more advance of modulation larger molecular systems perform the same behavior like analogues [\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e]. Several studies on platinum complexes succeeded in exploring them as a proved drugs as antitumor agents [\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e, \u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e]. Palladium is a soft lewis acid like platinum and have similar biological and thermodynamic properties, due to this reason, palladium-based compounds were synthesized and gave a large area for studying their biological behavior [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e, \u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eSeveral interesting works in the literature were recently reported measuring different intensities in palladium-based complexes activity on species variations like fungi and bacteria [\u003cspan additionalcitationids=\"CR7 CR8 CR9\" citationid=\"CR6\" class=\"CitationRef\"\u003e6\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e]. It was recently demonstrated that palladium (II) complexes including a thiazoline derivative ligand helped in reduction of proliferation capacity also induced apoptosis in the cell lines of colon HT-29 and lymphoma U-937 [\u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e]. Coordinated ligand modifications in metal center also enhance the cytotoxic activity of metal complexes [\u003cspan additionalcitationids=\"CR13\" citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eExamining the geometrical structure of most Pd-complexes, it was found that 4-bonded coordinated structure locate between tetrahedral and square planar geometrical pathway depending on the electronic configuration of the metal. Also, a mutual arrangement around the planar environment basically depends the interacting molecular orbitals resulting the implementation of optimal planar geometry of the compound causing ligand-ligand charge transfer reactions [\u003cspan additionalcitationids=\"CR16\" citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e]\u003c/p\u003e \u003cp\u003eTo view of mentioned above, researches move towards the molecular design study of many metal complexes preferring the square-planar structure.\u003c/p\u003e \u003cp\u003eThe widespread availability on compound transformation and atoms rearrangement with different computational approaches open the door to exploring and investigating different models may be carry significant properties help in several aspects. Drug design can export the same meaning of metal-coordination modulated compounds.\u003c/p\u003e \u003cp\u003eDensity functional theory (DFT) methods are a strong and powerful computational technique in molecular modeling and drug design. Beside metals, ligands act as heterocyclic chelated systems help strongly in investigating the bioactive systems in pharmaceutical and medicinal applications.\u003c/p\u003e \u003cp\u003eThe aim of this current study motivates investigation of metal-core complexes with distinguishable properties which lead to preference of metal complexes crystal structure synthesis but no other formed. Crystallographic modification structure gives new results about the formation of the crystal structure. Pd-heterocyclic framework was selected as a synthesized crystal structure to implement and design a structure model with different metals such Zn and Ni. These types of metals were selected according to their ultra-ability in forming complexes with different heterocyclic ligands with different geometries.\u003c/p\u003e"},{"header":"2. Methodology","content":"\u003cdiv class=\"Section2\" id=\"Sec3\"\u003e\n \u003ch2\u003e2.1. Experimental background\u003c/h2\u003e\n \u003cp\u003eX-ray data of Pd-morpholine derivative complex was translated in a CIF file which was significantly downloaded from the Crystallography Open Database (COD), \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttp://www.crystallography.net\u003c/span\u003e\u003c/span\u003e. These data are publicly available for researchers in order to make investigation and modifications leading to further study. Pd- complex CIF file was read in mercury software to detect the short contacts in the crystal unit especially intra and intermolecular H-bond formation. From the data gathered, it was found that palladium has a square planar geometrical structure with bidentate chelating ligand and two coordinated Cl atoms [\u003cspan class=\"CitationRef\"\u003e18\u003c/span\u003e].\u003c/p\u003e\n \u003cp\u003eAccording to the mode of binding, the metal-complexes in \u003cstrong\u003eFig.\u0026nbsp;1\u003c/strong\u003e occur in the cis isomer and face difficulties in trans-isomer synthesis. The chelating morphine derivative ligand bind with the mode to be difficult undergoes rotation. Also, the aliphatic and aromatic ring strains hinder the structure transformation. Exchanging of Pd from second raw of periodic table with Ni in the first raw but at the same group with similar general electronic configuration can explore other synthesized Ni-complexes have the same electronic behavior like Pd-complexes. Also, exchanging of Pd-complexes with other first raw periodic table metal such Zn in other group give the chance to investigate its comparable crystallographic behavior.\u003c/p\u003e\n \u003ch2\u003e2.2. Computational advances\u003c/h2\u003e\n\u003c/div\u003e\n\u003cdiv class=\"Section2\" id=\"Sec4\"\u003e\n \u003cp\u003ePowerful supported computational programs were used in this study. Guassian 09 software [\u003cspan class=\"CitationRef\"\u003e19\u003c/span\u003e] was applied on the X-ray structure of Pd complex and its modified crystallographic data included using B3LYP/LanL2DZ method that involve a wide range of molecular systems calculations especially metal core complexes [\u003cspan class=\"CitationRef\"\u003e20\u003c/span\u003e]. Guass view [\u003cspan class=\"CitationRef\"\u003e21\u003c/span\u003e] and mercury 4.0 software [\u003cspan class=\"CitationRef\"\u003e22\u003c/span\u003e] were used for output structure visualization, atom labelling and color editing. Molecular docking simulation was applied using iGemdock software [\u003cspan class=\"CitationRef\"\u003e23\u003c/span\u003e] under the default setting. E-coli expression system was selected for this analysis, where the types of organisms responsible for bacterial infection are Listeria monocytogenes protein target of PDB 1O6S and Brucella suis protein target of PDB 2BHM were downloaded from the protein data bank (\u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://www.rcsb.org/\u003c/span\u003e\u003c/span\u003e) as a PDB file. There was a preparation step in which water, ions and any extra useful species should be removed from the receptor. The investigated guest complexes were used in their optimized structure. Hirschfeld and different fingerprint plots were studied using crystal explorer 21.5 program [\u003cspan class=\"CitationRef\"\u003e24\u003c/span\u003e]. The results originated from the crystallographic file of Pd-morpholine derivative complex.\u003c/p\u003e\n\u003c/div\u003e"},{"header":"3. Results And Discussion","content":"\u003cdiv class=\"Section2\" id=\"Sec6\"\u003e\n \u003ch2\u003e3.1. Experimental work investigation\u003c/h2\u003e\n \u003cp\u003eAs shown in Fig. \u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e the huge number of short contacts in the Pd-complex crystal structure gives evidence about the perfect arrangement of molecules in the unit cell and that leading to think about formation of other metal complexes of parallel arrangement including the same chelating ligand species. Atom speciation short contacts occupy an important space including intramolecular C..H, intermolecular O..H and intramolecular besides intermolecular Cl..H contacts, but the investigated results not show N..H and S..H either intra or intermolecular contact type. This is attributed to the chelating bidentate ligand (coordinate with N and S) face most of its electronic density around the core of Pd metal.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv class=\"Section2\" id=\"Sec7\"\u003e\n \u003ch2\u003e3.2. DFT crystallographic modulation\u003c/h2\u003e\n \u003cp\u003eTo compare between the modulated metal structures with the experimental data, Table \u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003e presents some important geometrical bond lengths and bond angles of the studied complexes. The observed X-ray geometrical indices were compared with the calculated results using DFT/B3LYP/LanL2DZ effective method in gas phase. The experimental Pd1-S2, pd1-Cl3, Pd1-Cl4 and Pd1-N5 bond lengths have values 2.260, 2.328, 2.293 and 2.102 \u0026Aring;, respectively. There is a satisfied computational result with the experimental ones except in case of Zn-morpholine complex in which Zn1-S2 bond length is 2.692\u0026Aring;. This difference may be attributed to the weak bond formed between Zn atom and S atom of the ligand destroying the molecular stability of the unit cell structure. X-ray bond angles of S2-M1-Cl3, S2-M1-Cl4, S2-M1-N5, Cl3-M1-Cl4, Cl3-M1-N5 and Cl4-M1-N5 are 169.0, 88.1, 89.1, 91.0, 92.7 and 174.3\u003csup\u003eo\u003c/sup\u003e, respectively. evaluating the bond angles of the studied complexes, it was found the computational results of Pd- complex move in the same trend leading to formation of a square planar structure, also, in case of Ni-complex the data calculated are relatively closer to P-complex indicating a square planar Ni-complex formation. On the contrary, the data investigated for Zn-complex not as the same in both Pd- and Ni structures. Bond angles values in Zn-complex insight a tetrahedral structure formation. Fig. \u003cspan class=\"InternalRef\"\u003e3\u003c/span\u003e illustrates theoptimized structures of the studied complexes with full labeled atoms.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u003ctable border=\"1\" id=\"Tab1\"\u003e\n \u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eGeometrical parameters of X-ray Pd complex and the modulated structures (Pd, Zn and Ni) using DFT/LanL2DZ method\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\n \u003ccolgroup cols=\"5\"\u003e\u003c/colgroup\u003e\n \u003cthead\u003e\n \u003ctr\u003e\n \u003cth align=\"left\"\u003e\u0026nbsp;\u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eExperimental\u003c/p\u003e\n \u003cp\u003eX-ray\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003ePd-complex\u003c/p\u003e\n \u003cp\u003eDFT/B3LYP/\u003c/p\u003e\n \u003cp\u003eLanL2DZ\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eZn-complex\u003c/p\u003e\n \u003cp\u003eDFT/B3LYP/\u003c/p\u003e\n \u003cp\u003eLanL2DZ\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eNi-complex\u003c/p\u003e\n \u003cp\u003eDFT/B3LYP/\u003c/p\u003e\n \u003cp\u003eLanL2DZ\u003c/p\u003e\n \u003c/th\u003e\n \u003c/tr\u003e\n \u003c/thead\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\" colspan=\"5\"\u003e\n \u003cp\u003e\u003cspan class=\"BoldUnderline\" name=\"Emphasis\" type=\"BoldUnderline\"\u003eBond Length(\u0026Aring;)\u003c/span\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-S2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.260\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.356\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.692\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.355\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-Cl3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.328\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.387\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.292\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.238\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-Cl4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.293\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.373\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.294\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.231\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-N5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.102\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.182\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.198\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e2.056\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eS2-C21\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.820\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.907\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.911\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.902\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eS2-C24\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.787\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.87\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.862\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.872\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eN5-C6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.496\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.523\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.519\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.526\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eN5-C15\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.500\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.522\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.521\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.524\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eN5-C18\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.513\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.516\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.509\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.517\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC9-O35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.423\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.464\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.464\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.464\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC12-O35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.424\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.461\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.463\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e1.461\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\" colspan=\"5\"\u003e\n \u003cp\u003e\u003cspan class=\"BoldUnderline\" name=\"Emphasis\" type=\"BoldUnderline\"\u003eBond angle\u003c/span\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eS2-M1-Cl3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e169.0\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e174.2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e97.3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e169.6\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eS2-M1-Cl4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e88.1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e88.2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e111.9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e86.03\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eS2-M1-N5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e89.1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e88.5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e87.4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e89.8\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-S2-C21\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e97.3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e106.5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e84.9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e94.9\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-S2-C24\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e110\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e93.3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e113.8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e107.5\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eCl3-M1-Cl4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e91.0\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e92.0\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e134.5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e91.8\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eCl3-M1-N5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e92.7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e91.6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e107.1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e93.1\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eCl4-M1-N5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e174.3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e175.8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e109.6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e173.5\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-N5-C6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e108.9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e109.7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e107.3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e109.9\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-N5-C15\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e110.0\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e107.4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e107.1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e107.4\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1-N5-C18\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e108.5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e108.7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e109.6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e110.3\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n \u003ctfoot\u003e\n \u003ctr\u003e\n \u003ctd colspan=\"5\"\u003e*M = Pd, Ni, Zn\u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tfoot\u003e\n \u003c/table\u003e\n \u003c/div\u003e\n \u003cp\u003eTo examine the natural bond orbital analysis, the atomic charges of the compound must be in the full optimized state till reach the ground state stationary point.\u003c/p\u003e\n \u003cp\u003eTable \u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e present the atomic charges calculated with NBO method for the studied complexes optimized in gas state. Imaginarily about the electronic behavior around the central metal atom increase according to the affinity of the metal to electrons. The atomic partial charge around Pd is 0.187 and around Ni atom is 0.242, these values are positive small compared with Zn atom (1.043). This difference in charges indicate the atomic orbitals of Pd and Ni become strongly combined with the atomic orbitals of coordinated ligands that can lead to a markedly increasing in metal-ligand charge transfer but the atomic orbitals combination is considered as a weak metal-ligand charge transfer reaction. Also, the strong combination in atomic orbitals of Pd and Ni can be proved by the high positive charge value on S2 atom (0.381 and 0.369) compared with the value (0.198) in Zn-complex. The charges on Cl atoms are small with negative values in both Pd and Ni complexes, on the contrary, charges on Cl atoms are higher with negative values. As the same comparison for N atom, but for O atom the charges mostly as the same in the three complexes.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u003ctable border=\"1\" id=\"Tab2\"\u003e\n \u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 2\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eNBO charges of the studied M-complexes using computational analysis.\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\n \u003ccolgroup cols=\"4\"\u003e\u003c/colgroup\u003e\n \u003cthead\u003e\n \u003ctr\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eAtom\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003ePd-complex\u003c/p\u003e\n \u003cp\u003eDFT/LanL2DZ\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eZn-complex\u003c/p\u003e\n \u003cp\u003eDFT/LanL2DZ\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eNi-complex\u003c/p\u003e\n \u003cp\u003eDFT/LanL2DZ\u003c/p\u003e\n \u003c/th\u003e\n \u003c/tr\u003e\n \u003c/thead\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eM1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.187\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e1.043\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.242\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eS2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.381\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.198\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.369\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eCl3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.396\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.626\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.397\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eCl4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.367\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.625\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.374\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eN5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.532\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.664\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.553\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.238\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.244\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.240\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.261\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.241\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.261\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.230\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.240\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.228\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.079\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.079\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.078\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH10\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.176\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.180\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.176\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH11\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.234\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.232\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.234\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.078\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.079\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.078\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH13\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.234\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.233\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.234\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH14\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.175\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.178\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.175\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC15\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.244\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.251\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.246\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH16\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.223\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.239\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.222\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH17\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.261\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.242\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.262\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC18\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.227\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.229\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.228\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH19\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.239\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.236\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.237\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH20\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.223\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.219\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.222\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC21\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.508\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.510\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.511\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH22\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.246\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.254\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.243\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH23\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.250\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.250\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.251\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC24\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.168\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.177\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.164\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC25\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.233\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.226\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.233\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.225\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.230\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.227\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC27\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.201\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.203\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.201\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.227\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.226\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.227\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC29\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.203\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.204\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.204\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH30\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.227\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.226\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.227\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC31\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.193\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.198\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.194\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH32\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.232\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.231\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.231\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eC33\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.206\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.217\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.208\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.254\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.251\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.252\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eO35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.612\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.617\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.613\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n \u003c/table\u003e\n \u003c/div\u003e\n \u003cp\u003eQuantitative structure activity relationship (QSAR) mainly depends on the core indices construct the activity versus stability framework of complexes. The insight to energy leading to investigation the highest occupied and lowest unoccupied molecular orbital energies (E\u003csub\u003eHOMO\u003c/sub\u003e and E\u003csub\u003eLUMO\u003c/sub\u003e) which control the electronic properties of the studied complexes.\u003c/p\u003e\n \u003cp\u003eSome important reactivity parameters were calculated as the following:\u003c/p\u003e\n \u003cp\u003eI = - E\u003csub\u003eHOMO\u003c/sub\u003e (1)\u003c/p\u003e\n \u003cp\u003eA = - E\u003csub\u003eLUMO\u003c/sub\u003e (2)\u003c/p\u003e\n \u003cp\u003e\u0026eta; = (I-A)/2 (3)\u003c/p\u003e\n \u003cp\u003e\u0026micro; = - (I+A)/2 (4)\u003c/p\u003e\n \u003cp\u003e\u0026sigma;\u0026thinsp;=\u0026thinsp;1/ \u0026eta; (5)\u003c/p\u003e\n \u003cp\u003eE\u003csub\u003eGAP\u003c/sub\u003e = E\u003csub\u003eLUMO\u003c/sub\u003e- E\u003csub\u003eHOMO\u003c/sub\u003e (6)\u003c/p\u003e\n \u003cp\u003eThe data calculated present in Table \u003cspan class=\"InternalRef\"\u003e3\u003c/span\u003e where the dipole moment values indicate whether is most polarizable compound. Pd-complex show higher dipole moment value (13.335) then Ni-complex (12.838) and the the lower is of Zn-complex (10.877). the relation between these parameters and stability of compounds can mainly help in the chemical reactions whose these compounds associated [\u003cspan class=\"CitationRef\"\u003e25\u003c/span\u003e]\u003c/p\u003e\n \u003cp\u003eThe frontier molecular orbitals (FMOs) of Pd-complex occur in levels with energies enough to motivate compound stabilization (E\u003csub\u003eGAP\u003c/sub\u003e = 5.74 ev) through electron transition where it is relatively small compared with the other complexes. Also, other parameters significantly control the compounds stability and reactivity such as ionization potential (I), electron affinity (A), chemical potential (\u0026micro;), chemical hardness (\u0026eta;) and global softness (\u0026sigma;) were calculated and tabulated. Also, a helpful polarizability index (\u0026alpha;) was calculated and indicated that Pd-complex is the most polarizable molecular structure (207.089).\u003c/p\u003e\n \u003cp\u003eFigure \u003cspan class=\"InternalRef\"\u003e4\u003c/span\u003e shows the FMOs of the studied complexes with the energy of each level where the highest occupied molecular orbital (HOMO) contribution is mainly on the whole coordinated N ring bearing O atom in both Pd and Ni complexes, but this contribution not appear in Zn-complex. This aimed to that Pd and Ni-morpholine derivative complexes mostly act in the same as structural and electronic behavior.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u003ctable border=\"1\" id=\"Tab3\"\u003e\n \u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 3\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eReactivity parameters of the studied complexes in gas phase with B3LYP/6-311g (d,p)\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\n \u003ccolgroup cols=\"4\"\u003e\u003c/colgroup\u003e\n \u003cthead\u003e\n \u003ctr\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eParameter\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003ePd- complex\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eZn-complex\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eNi-complex\u003c/p\u003e\n \u003c/th\u003e\n \u003c/tr\u003e\n \u003c/thead\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eE (Hartee)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-764.206\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-703.110\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-806.778\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eD (debye)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e13.335\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e10.877\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e12.838\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eE\u003csub\u003eHOMO\u003c/sub\u003e (ev)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-6.80\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-7.05\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-7.10\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eE\u003csub\u003eLUMO\u003c/sub\u003e (ev)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-1.06\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.93\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.73\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eE\u003csub\u003eGAP\u003c/sub\u003e (ev)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e5.74\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e6.12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e6.37\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eI\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e6.80\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e7.05\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e7.10\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eA\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e1.06\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.93\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.73\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e\u0026eta;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e2.87\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e3.06\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e3.19\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e\u0026micro;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-3.93\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-3.99\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-3.92\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e\u0026sigma;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.348\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.327\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.313\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003e\u0026alpha; (a.u.)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e207.089\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e180.825\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e196.643\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n \u003c/table\u003e\n \u003c/div\u003e\n\u003c/div\u003e\n\u003cdiv class=\"Section2\" id=\"Sec8\"\u003e\n \u003ch2\u003e3.3. IR Spectroscopic analysis\u003c/h2\u003e\n \u003cp\u003eDifferences in spectroscopic data analysis between the modulated and reported structures seem to be simple. Fig. \u003cspan class=\"InternalRef\"\u003e5\u003c/span\u003e shows DFT/IR and Raman spectral bands obtained for the reported Pd complex and the modulated Zn-, Ni- complexes. Vibrational frequencies were taken in the range of 500-4000 cm\u003csup\u003e-1\u003c/sup\u003e and were performed by normal modes that corresponding to the ground state molecular electronic structure [\u003cspan class=\"CitationRef\"\u003e26\u003c/span\u003e, \u003cspan class=\"CitationRef\"\u003e27\u003c/span\u003e].\u003c/p\u003e\n \u003cp\u003eThe characteristic bands of the three studied molecular structures varies in their absorbance and scatter intensity from strong into weak contribution. Very simple variations in the peak position and intensity especially the position of M-coordinated atom peak due to the electronic environment surrounded by the band group. Mostly in all studied cases, the peaks appear in the position range 3238cm\u003csup\u003e-1\u003c/sup\u003e \u0026ndash; 3216cm\u003csup\u003e-1\u003c/sup\u003e are corresponding to =C-H aromatic group, whereas the peaks located at 3181cm\u003csup\u003e-1\u003c/sup\u003e - 3007cm\u003csup\u003e-1\u003c/sup\u003e are characteristic to -C-H aliphatic group. C=C stretching peak appear at 1626 cm\u003csup\u003e-1\u003c/sup\u003e. The observed peak at 1313 cm\u003csup\u003e-1\u003c/sup\u003e is attributed to C-O stretching bond analysis. There are also some weak peaks appear in the range 1081cm\u003csup\u003e-1\u003c/sup\u003e \u0026ndash; 1057cm\u003csup\u003e-1\u003c/sup\u003e that corresponding to C-C and C-N stretching single bonds. The band at 614 cm\u003csup\u003e-1\u003c/sup\u003e is corresponding to C-S bond. A strong peak appears at 1523 cm\u003csup\u003e-1\u003c/sup\u003e is corresponding to -C-H bending. Pd-N stretching band appears at 549 cm\u003csup\u003e-1\u003c/sup\u003e. Pd-Cl appears at 346 cm\u003csup\u003e-1\u003c/sup\u003e but not occur in the computational scale. Ni-N band occurs at 552 cm\u003csup\u003e-1\u003c/sup\u003e, while Zn-N band appears at 536 cm\u003csup\u003e-1\u003c/sup\u003e.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv class=\"Section2\" id=\"Sec9\"\u003e\n \u003ch2\u003e3.4. UV-Vis spectra detection (TD-DFT)\u003c/h2\u003e\n \u003cp\u003eCPCM model in DT-DFT method is best describe the behavior of electronic transitions in the molecular structure. Fig. \u003cspan class=\"InternalRef\"\u003e6\u003c/span\u003e shows the different transition states for the studied optimized Pd, Zn and Ni complexes. It was observed that there are three transitions with different excitation environment. Mentioned to UV/Vis spectra of Pd-complex, the orbital contribution in the three transitions involve HOMO-2, HOMO-1 and HOMO to only LUMO state. This case indication about the limitation of electron transfer to higher unoccupied states and that must need higher absorption energy for successive electronic transitions. In case of Ni-complex, the peaks appear in higher wavelength range with small absorbance values, that may be increasing the difficulty for Ni-morpholine derivative crystal structure formation in the same condition of Pd-complex synthesis. The orbital contribution as the same in Pd-complex in transition to only LUMO level while there are successive transitions between HOMO and its lower states. In case of Zn-complex, UV/Vis spectra appeared at lower wavelength higher absorbance. These transitions are allowed for the ligand intra-excitation states (n-\u0026pi;* and \u0026pi;-\u0026pi;*) but d-d transition, that distinguish the metal-ligand transition, not observed. The excitation energy for each transition and orbital contribution are tabulated in Table \u003cspan class=\"InternalRef\"\u003e4\u003c/span\u003e.\u003c/p\u003e\n\u003cstrong\u003eTable 4.\u0026nbsp;\u003c/strong\u003eExcitation energies, maximum wavelengths, oscillator strengths and % orbital contribution for the studied experimental and modulated crystal structures.\n \u003c/div\u003e\n \u003cdiv class=\"gridtable\"\u003e\u003ctable border=\"1\" id=\"Taba\"\u003e\n \u003ccolgroup cols=\"7\"\u003e\u003c/colgroup\u003e\n \u003cthead\u003e\n \u003ctr\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eCompound\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eSpectral line\u003c/p\u003e\n \u003cp\u003enumber\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eExcitation\u003c/p\u003e\n \u003cp\u003eenergy (eV)\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003e\u0026lambda;max (nm)\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eF\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eType of transition\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003econtribution % orbital\u003c/p\u003e\n \u003c/th\u003e\n \u003c/tr\u003e\n \u003c/thead\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\" rowspan=\"3\"\u003e\n \u003cp\u003e\u003cstrong\u003ePd-complex\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e2.128\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e582.72\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0023\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e64.8\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e2.295\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e540.31\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0001\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-1\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e63.7\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e2.408\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e514.82\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0041\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-2\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e56.2\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\" rowspan=\"5\"\u003e\n \u003cp\u003e\u003cstrong\u003eNi-complex\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e1.071\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e1157.41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0001\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e60.37\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e1.372\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e903.92\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e0.0001\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-2\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e43.40\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-1\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e37.65\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e1.429\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e867.74\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e0.0001\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-3\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e52.10\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-2\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e20.04\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\" rowspan=\"6\"\u003e\n \u003cp\u003e\u003cstrong\u003eZn-complex\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e5.227\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e237.18\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e0.0024\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-2\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e48.71\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-1\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e47.40\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e5.372\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e230.81\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e0.0610\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-1\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e53.20\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e35.60\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e5.469\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e226.70\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\" rowspan=\"2\"\u003e\n \u003cp\u003e0.0369\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO-1\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e33.99\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eHOMO\u0026rarr;LUMO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e60.39\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n \u003c/table\u003e\n \u003c/div\u003e\n\u003c/div\u003e\n\u003cdiv class=\"Section2\" id=\"Sec10\"\u003e\n \u003ch2\u003e3.5. Hirschfeld surface analysis of Pd-complex structure\u003c/h2\u003e\n \u003cp\u003eThis type of analysis discusses the percent quantity of crystal structure intermolecular contacts represented with red spots. Fig. \u003cspan class=\"InternalRef\"\u003e7\u003c/span\u003e shows these surface analytical contacts for Pd-complex. 3D-fingerprint plots in \u003cstrong\u003eFig.\u0026nbsp;8\u003c/strong\u003e give evolution about the percent atom pairs contacts where all the contact atom pair types present as a whole percent 100%. The close contact between the inside Cl layered atom to the outside H atom gives 18.4%. The inside O to outside H gives 3.5%, while the inside S atom to outside H atom gives 2.5% contact.\u003c/p\u003e\n \u003cp\u003eThe crystal packing of Pd-complex (unit cell dimensions 1:1:1) present in Fig. \u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e as the close intermolecular contacts are represented in red lines. The maximum bond distance of these contacts was chosen as 2.70 Ǻ where there are different types of atom pair intermolecular contacts. Increasing the contact distance (\u0026gt; 2.70 Ǻ), larger types of interactions appear around the crystal structure of Pd-complex. Due to different types of heteroatoms, the crystal structure packing is strong between the molecules and that lead to a significant arrangement of the crystal structure [\u003cspan class=\"CitationRef\"\u003e28\u003c/span\u003e].\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv class=\"Section2\" id=\"Sec11\"\u003e\n \u003ch2\u003e3.6. Molecular docking simulation\u003c/h2\u003e\n \u003cp\u003eAs a part of molecular behavior for complexes toward the biological inhibition process, the studied metal-morpholine derivative complexes were docking investigated in binding with 1O6S and 2BHM receptor codes.\u003c/p\u003e\n \u003cp\u003eFigure \u003cspan class=\"InternalRef\"\u003e10\u003c/span\u003e visualizes the molecular docking of the three studied metal-complexes with either 1O6S and 2BHM protein receptors. Furthermore, the best explored 1O6S results of molecular docking for Ni- and Zn-morpholine derivative complexes located in the same position pocket with total fitting energy of -59.80 Kcal/mol and -58.70 kcal/mol while the previously synthesized Pd-morpholine derivative complex in other protein position with total docking score of -60.300 kcal/mol. For the three complexes, the docking score energies are significantly the same but the difference in the type and number of bound protein amino acids. As shown from Table \u003cspan class=\"InternalRef\"\u003e5\u003c/span\u003e, Pd-complex binds with 7 amino acids and the mode of binding either H-bond or VdW interaction through different heteroatoms of morpholine derivative ligand. While Ni-complex and Zn-complex bind with11 and 10 amino acids respectively with variation in binding site energy. In case of docking with 2BHM protein target, the best docked score found that Pd- and Zn- complexes bind with protein amino acids closely in similar position while Ni-complex bind in other position. This may depend on the electronic behavior on the surface of the complex where this is obvious from the ultra-folding of morpholine derivative ligand of Zn-complex during docking analysis. Molecular docking data are present in Table \u003cspan class=\"InternalRef\"\u003e6\u003c/span\u003e, the total score energy for Pd-,Ni- and Zn-complexes are -64.800, -65.400 and -61.200 kcal/mol. Pd-complex is surrounded by 7 types of binding amino acids, but Ni- and Zn- complexes are surrounded by 6 binding amino acids in the target pocket.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u003ctable border=\"1\" id=\"Tab5\"\u003e\n \u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 5\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003ethe total energy score (fitting) of the studied M-complexes with 1O6S target\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\n \u003ccolgroup cols=\"4\"\u003e\u003c/colgroup\u003e\n \u003cthead\u003e\n \u003ctr\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eM- Complex\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003ePd- morpholine derivative\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eNi- morpholine derivative\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eZn- morpholine derivative\u003c/p\u003e\n \u003c/th\u003e\n \u003c/tr\u003e\n \u003c/thead\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eEnergy (kcal/mol)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-60.300\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-59.800\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-58.700\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH- ASN-282\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-2.780\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH- ASP-67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-3.500\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-1.578\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH- TYR-74\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-2.500\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- GLN-82\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.656\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.506\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ARG-85\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.651\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.336\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ASN-282\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.911\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- LYS-25\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.858\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- LYS-33\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.100\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- VAL-34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.596\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- TYR-36\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.592\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV-THR-57\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.945\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV-S-GLU-64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.157\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-9.861\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- PRO-65\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-2.206\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.286\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- LEU-66\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.541\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.389\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ASP-67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-1.877\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.712\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ASP-67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-3.689\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-6.278\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ARG-70\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-8.589\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-7.038\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ILE-71\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.637\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.976\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n \u003c/table\u003e\n \u003c/div\u003e\n \u003cdiv class=\"gridtable\"\u003e\u003ctable border=\"1\" id=\"Tab6\"\u003e\n \u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 6\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003ethe total energy score (fitting) of the studied M-complexes with 2BHM target\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\n \u003ccolgroup cols=\"4\"\u003e\u003c/colgroup\u003e\n \u003cthead\u003e\n \u003ctr\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003ecomplex\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003ePd-morpholine derivative\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eNi- morpholine derivative\u003c/p\u003e\n \u003c/th\u003e\n \u003cth align=\"left\"\u003e\n \u003cp\u003eZn- morpholine derivative\u003c/p\u003e\n \u003c/th\u003e\n \u003c/tr\u003e\n \u003c/thead\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eEnergy (kcal/mol)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-64.800\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-65.400\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-61.200\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH- GLY-174\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-3.500\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eH- ASN-225\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-2.604\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-2.453\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- PRO-135\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.590\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.091\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ASN-225\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-7.136\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ASP-99\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.397\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV-ASP-99\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-6.596\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV-ASP-103\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.550\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- TYR-204\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-6.886\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- TYR-206\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-18.614\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- MET-131\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.997\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.511\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- MET-131\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.024\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.745\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- MET-212\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.237\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-6.061\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd align=\"left\"\u003e\n \u003cp\u003eV- ASN-225\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-6.858\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e0.000\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd align=\"char\"\u003e\n \u003cp\u003e-2.754\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n \u003c/table\u003e\n \u003c/div\u003e"},{"header":"Conclusion","content":"\u003cp\u003eThe metal-core exchangeable X-ray structure exported some important investigations related to different properties of the exchanged metal atoms, for example, the electronic and orbital configuration of the metal can alter the crystal structure and mode of binding. Pd-complex previously exhibit a distorted square planar structure in its crystal unit, but with exchangeable pattern, it was found that Zn-complex exhibited the distorted tetrahedral structure. In construct, Ni-complex appeared as a distorted square planar geometry in its modulated X-ray structure like Pd-complex. The electronic transition study investigated that there is some difficulty in synthesis of the modulated first periodic table raw complexes at the same conditions of Pd-synthesis. Molecular docking simulation analysis selected E-coli as the expression system to evaluate the total energy score of the three studied complexes with 1O6S and 2BHM protein targets.\u003c/p\u003e"},{"header":"Declarations","content":"\u003cp\u003e\u003cstrong\u003eDeclaration of Competing Interest\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe author declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eFunding\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNo funding applicable for this article\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eConflicts of interest/Competing interests:\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNo potential conflict of interest was reported by the authors\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAvailability of data and material:\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eMy manuscript and associated personal data will be shared with Research Square for the delivery of the author dashboard.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eCode availability: \u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNot available\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAuthor contributions:\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eMaterial preparation, data collection, and analysis, the first draft of the manuscript was performed and written by Doaa S El-Sayed\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\n \u003cli\u003e\u003cspan\u003eSoliman AA, Amin MA, Sayed AM, Abou-Hussein AAA, Linert W, (2019) Cobalt and copper complexes with formamidine ligands: Synthesis, crystal X-ray study, DFT calculations and cytotoxicity. 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Blacque, \u003cem\u003eet al.\u003c/em\u003e Crystal structure, Hirshfeld surface analysis and DFT studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4\u003cem\u003eH\u003c/em\u003e-1,2,4-triazole, a potential 11\u0026beta;-HSD1 inhibitor. \u003cem\u003eSci Rep\u003c/em\u003e 9, (2019) 19745. \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1038/s41598-019-56331-z\u003c/span\u003e\u003c/span\u003e.\u003c/span\u003e\u003c/li\u003e\n\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"crystallographic modulation, computational analysis, DFT method, Hirschfeld surface, molecular docking","lastPublishedDoi":"10.21203/rs.3.rs-996292/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-996292/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eKeeping in mind, the structural analysis can be modified and regulated with computational background then advances in complex structural analysis thereof. Crystallographic data of metal complexes can be modulated to form a huge number of other metal complexes that can be synthesized and applied in recent further fields. The crystal structure of Pd complex was studied as previously reported and identified to be exchanged with other metals such Zn and Ni. DFT methodology was applied to investigate the difference in electronic properties of these complexes-exchangeable metals. Spectroscopic studies were performed to compare the difference in results. Hirschfeld surface analysis deeply illustrated the intermolecular contacts of the reported Pd crystal structure. Molecular docking simulation was applied on the previously synthesized complex and the investigated ones using E-coli protein target with comparison in details.\u0026nbsp;\u003c/p\u003e","manuscriptTitle":"Crystallographic Principal Modulation and Metal Core – Crystal Structure Exchangeable: Computational And Molecular Docking Simulation","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2021-10-25 17:10:38","doi":"10.21203/rs.3.rs-996292/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"eee414bf-9fba-4a57-aa1a-75868ee04326","owner":[],"postedDate":"October 25th, 2021","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":8070363,"name":"Spectroscopy"},{"id":8070364,"name":"Materials Chemistry"}],"tags":[],"updatedAt":"2021-11-24T21:23:08+00:00","versionOfRecord":[],"versionCreatedAt":"2021-10-25 17:10:38","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-996292","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-996292","identity":"rs-996292","version":["v1"]},"buildId":"WrCJVZZCHTDjtuVLN7oU0","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}