Synthesis, Characterization and Surface Analysis of Intermolecular Interactions in a Supramolecula Hybrid Inorganic-Organic Polymer Complex Featuring Hydrogen Bonding, Halogen Bonding, and π-π Interactions

Synthesis, Characterization and Surface Analysis of Intermolecular Interactions in a Supramolecula Hybrid Inorganic-Organic Polymer Complex Featuring Hydrogen Bonding, Halogen Bonding, and π-π Interactions | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Synthesis, Characterization and Surface Analysis of Intermolecular Interactions in a Supramolecula Hybrid Inorganic-Organic Polymer Complex Featuring Hydrogen Bonding, Halogen Bonding, and π-π Interactions Babak Mirtamizdoust, Amirhossein Karamad, Faeze Mojtabazade, Hasan Hoseini-monfared, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5750949/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 This research details the successful creation and analysis of a polymer complex with the formula [Cu(µ-Cl)(µ-OCH 3 )(2-apy)]n CH3OH. The complex was produced by combining 2-apy and copper chloride in a 1:1 ratio using methanol as the solvent. Characterization of the resulting polymer complex was conducted through X-Ray diffraction and verified by IR spectroscopy. Crystallographic data indicated that the polymer crystallizes in a triclinic crystal system, specifically within the Pī space group. The coordination environment around each copper atom forms a square-based pyramid, where the nitrogen of the 2-amino-pyrimidine ligand (2-apy), one chlorine, and two oxygen atoms from bridged methoxy groups form the pyramid's base. The compound showcased intermolecular hydrogen bonding, halogen bonding, and π-π interactions within the coordination polymer. Hirshfeld surface analysis revealed the compound's contributions as 18.1% for hydrogen bonds, a significant 16.6% for halogen bonds, and 48.5% for hydrogen-hydrogen interactions. This study offers valuable insights into the synthesis, characterization, and properties of polymer complexes. Hydrogen bonds Halogen bond Polymer complex Surface analysis Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Figure 7 Figure 8 Introduction In recent years, there has been extensive research conducted on polymer complexes, which belong to a category of materials 1 – 10 . Polymer complexes are created through the combination of two or more polymers or through the interaction of a polymer with a small molecule or metal complex. These materials possess a diverse range of properties, such as distinctive optical, electronic, and mechanical characteristics, which make them highly desirable for a variety of applications, including biotechnology, medicine, and materials science. One of the most significant advantages of polymer complexes is their potential as drug and gene delivery systems, as they can encapsulate drugs and release them in a controlled manner. Additionally, they can enhance the solubility and bioavailability of drugs that are poorly soluble 11 – 14 . The utilization of polymer complexes as catalysts in chemical reactions can enhance the reaction's efficiency and selectivity 15 – 18 . Polymer complexes have the potential to serve as sensors for a range of analytes, such as gases, ions, and biomolecules. These materials can detect the analyte by altering their optical, electrical, or mechanical properties 19 – 23 . Copper complexes play a significant role in these applications. The potential of copper complexes in polymer science is vast, encompassing catalysis, photoinitiators, and supramolecular hybrid materials. Current research is dedicated to developing novel copper complexes with enhanced properties and investigating their potential applications in diverse fields. The treatment of environmental contaminants has utilized polymer-supported copper complexes, which can be immobilized on the polymer support to enhance their stability and reusability 24 . Copper complexes find another application as photoinitiators for synthesizing interpenetrating polymer networks (IPNs). These complexes can trigger the polymerization reaction upon exposure to visible light 25 . Copper complexes have been employed in the synthesis of supramolecular hybrid inorganic-organic materials, wherein they coordinate with organic ligands to form stable coordination polymers that exhibit distinctive structural, spectroscopic, and magnetic properties 26 . This paper presents a study on a polymer complex, which involves synthesizing, characterizing, and analyzing the structure's interactions using Hirshfeld surface analysis. The aim of this study is to gain a deeper understanding of the various types of interactions present in the polymer complexes. Experimental 2.1 Synthesis To synthesize the compound, 0.08 g (0.32 mmol) of copper chloride and 0.03 g (0.32 mmol) of 2-aminopyrimidine (2-apy) were carefully measured and slowly introduced to the bottom of a branched tube. Methanol was then added gradually until it reached a level one centimeter above the side branch. The tube was sealed and placed in a paraffin bath maintained at 60°C for three days. This process yielded suitable blue crystals, which were collected and subjected to crystallization. These crystals were subsequently washed with acetone and ether before being dried. The compound had a melting point above 250°C and an efficiency of 83%. The calculated elemental analysis for C 11 H 20 Cl 2 Cu2N 6 O 3 was C 27.39%, H 4.18%, N 17.42%, and Cu 26.35%. The found elemental analysis was C 27.11%, H 4.09%, N 17.51%, and Cu 26.54%. Scheme 1 . Synthesis of Polymer Complex 2.2 X-Ray Diffraction Table 1 The crystallographic data for the complex, which were gathered using X-ray diffraction analysis. Empirical formula C 11 H 20 Cl 2 Cu 2 N 6 O 3 Formula weight 482.3 Temperature/K 120 Crystal system triclinic Space group Pī a/Å 5.8517 (3) b/Å 8.5609 (4) c/Å 9.5186 (5) α/° 110.627 (5) β/° 97.711 (5) γ/° 91.011 (4) Volume/Å 3 441.15 (4) Z 1 ρ calc mg/mm 3 1.8149 m/mm − 1 5.98 F(000) 244 Crystal size/mm 3 0.39 × 0.32 × 0.29 2Θ range for data collection 5.02 to 66.47° Index ranges -6 ≤ h ≤ 6, -7 ≤ k ≤ 10, -10 ≤ l ≤ 11 Reflections collected 3922 Independent reflections 1560[R(int) = 0.0190] Data/restraints/parameters 1551/2/124 Goodness-of-fit on F 2 1.5028 Final R indexes [I > = 2σ (I)] R 1 = 0.034, wR 2 = 0.106 Final R indexes [all data] R 1 = 0.033, wR 2 = 0.105 Largest diff. peak/hole / e Å −3 2.66/-0.72 Flack parameter 0.58(5) Table 2 summarizes the specific bond lengths observed within the complex. Bond Å Bond Å Cu1—Cl1 2.2680 (8) N7—H1n7 0.81 (4) Cu1—O1m 1.9250 (18) N7—H2n7 0.81 (3) Cu1—O1m i 1.9548 (19) N5—C4 1.329 (4) Cu1—N1 1.994 (2) N5—C6 1.342 (3) N1—C2 1.346 (4) C2m—O2m ii 1.441 (8) N7—C6 1.344 (4) C2m—H1c2m Table 3 The bond angles observed in the complex. Angel [°] Angel [°] Symmetry code(s): (i) - x , - y , - z . Cl1—Cu1—O1m 97.83 (6) N5—C6—N7 117.6 (3) Cl1—Cu1—O1m i 174.63 (6) N1—C2—C3 122.3 (3) Cl1—Cu1—N1 94.97 (7) Cl1—N1—C2 99.11 (17) O1m—Cu1—O1m i 76.80 (8) C6—N1—C2 117.2 (2) O1m—Cu1—N1 155.02 (9) O2m—C2m—O2m ii 180.0 (5) O1m i —Cu1—N1 89.97 (8) N5—C4—C3 122.9 (2) Cu1—Cl1—N1 39.14 (4) N1—C6—N5 124.1 (3) Cu1—N1—Cl1 45.89 (5) Cu1—N1—C2 123.96 (18) Cu1—N1—C6 118.85 (19) Cl1—N1—C6 124.4 (2) 2.3 IR Spectroscopy Figure S1 depicts the IR spectrum of the complex, verifying its synthesis. Table 4 provides an interpretation summary and peak positions of significant groups within the complex structures. Table 4 lists the frequencies of important groups within the complex. Group ν (cm − 1 ) Group ν (cm − 1 ) NH 2 (Stretching) 3395 C-H (Bending Aromatic) 784 C = N 1646 C-N 1384 C = C (Aromatic) 1563 C-H (Stretching Aromatic) 3152 C-H (Aliphatic) 2923 NH 2 (Out-of-plane bending) 824 2.4 Hirshfeld Surfaces Analysis In this research, the Crystal Explorer Ver. 3.1 software was used to examine the intermolecular interactions within the studied crystals. 27 . The analysis included Hirshfeld surface analyses, 2D fingerprint plots, and the calculation of percentage contributions. Hirshfeld surfaces were utilized in the study without incorporating any properties in the calculation command. Results And Discussion The polymer was synthesized by reacting 2-aminopyrimidine (2-apy) and copper chloride salt in a 1:1 ratio in methanol solvent. The resulting polymer had a melting point greater than 250°C and a yield of 83%. The proposed closed formula for the complex is C 11 H 20 Cl 2 Cu 2 N 6 O 3 . X-ray diffraction analysis revealed that the polymer crystallized in the triclinic crystal system with the Pī space group. Figure 1 displays the crystal structure of the complex, while Fig. 2 shows the crystal network of the compound along the a axis. Figure 1. Crystal Structure of Coordination Polymer [Cu(µ-Cl)(µ-OCH 3 )(2-apy)] n CH 3 OH The compound features each copper atom coordinated with one nitrogen atom from a neutral ligand 2-aminopyrimidine (2-apy) with a bond length of 1.994 (2) Å, and two oxygen atoms from two methoxy molecules formed by hydrogen loss from methanol with bond lengths of 1.9250(18) Å and 1.9548 (19) Å, respectively. Additionally, two chlorine ions separated from cyanuric chloride molecules due to hydrolysis with bond lengths of 2.2680 (8) Å are coordinated to the copper atom. The oxidation number of the copper cation is 2+, and the coordination space around it is CuNO 2 Cl 2 . The compound exhibits a center of symmetry, and thus, only half of the compound is named, with the other side of the molecule with symmetry code -x, -y, -z obtained from the named part. Figure 3 shows the coordination environment around the copper in the complex. The crystal structure reveals that the coordination sphere around each copper atom forms a pyramid with a square base. At the base of the pyramid are the nitrogen of the 2-aminopyrimidine ligand (2-apy), one chlorine atom, and two bridged oxygens from the methoxy groups. A chlorine atom is situated at the apex of the pyramid. The polymer network exhibits non-covalent interactions, including intermolecular hydrogen bonding. Specifically, the N-H groups of the 2-aminopyrimidine ligand form intermolecular hydrogen bonds with the pyrimidine nitrogen of the adjacent molecule (as shown in Fig. 4 ). Furthermore, halogen bonding was observed in this polymer, which significantly contributes to the formation of the polymer structure. These interactions occur between the hydrogen attached to the oxygen of methanol and chlorine, as depicted in Fig. 5 . These two interactions result in the one-dimensional polymer growth in three directions. Table 5 presents the data related to the intermolecular hydrogen bonding and halogen bonding interactions observed in the polymer. Table 5 Non-Covalent Interactions Information (Symmetry code(s): (i) -x + 2, -y + 1, -z; (ii) -x + 2, -y + 2, -z + 1; (iii) x, y-1, z.) D —H··· A D —H (Å) H··· A (Å) D ··· A (Å) D —H··· A (°) Hydrogen Bonds C4—H1c4···O2m 0.96 2.41 3.190 (8) 138 N7—H1n7···N5 i 0.81 (4) 2.19 (4) 2.995 (4) 172 (4) N7—H2n7···O1m ii 0.81 (3) 2.42 (4) 3.007 (3) 131 (4) Halogen Bonds O2m—H1o2m···Cl1 iii 0.87 (5) 2.32 (6) 3.165 (8) 164 (7) The polymer network exhibits a very strong π-π interaction between the pyrimidine rings, with a distance of 3.797 Ǻ between the centers of the rings. This interaction is illustrated in Fig. 6 . These interactions ultimately result in the formation of a three-dimensional polymer complex. To gain a deeper understanding of these interactions, we performed a Hirshfeld Analysis. The results, shown in Fig. 7 , used the dnorm property to highlight specific areas on the Hirshfeld surfaces. Blue regions indicate that the contact distance between atoms inside and outside the surface is greater than the sum of their respective van der Waals radii. White areas denote a contact distance equal to the van der Waals radii. Additionally, small red areas represent a contact distance that is less than the sum of the van der Waals radii 28 . Figure 8 provides an in-depth breakdown of the percentage contributions by atoms within the surface area, offering a thorough understanding of the interaction contributions in these complexes. The figures are calculated with reciprocal contacts, excluding internal and external terms. The analysis revealed that H···H interactions significantly contribute to the surface, accounting for 48.5%. The total contribution from hydrogen bonds is 18.1%. Additionally, the analysis highlighted that halogen bonds also make a noteworthy contribution, comprising 16.6% of the surface interactions. Conclusion In summary, we successfully created a polymer complex with the formula [Cu(µ-Cl)(µ-OCH 3 )(2-apy)] n CH3OH by combining 2-apy and copper chloride salt in a 1:1 ratio in methanol solvent. The synthesized complex was characterized through X-Ray diffraction and verified by IR spectroscopy. Crystallographic data indicated that the polymer crystallizes in the solid state in the triclinic crystal system with the Pī space group. Each copper atom is surrounded by a coordination environment forming a pyramid with a square base, where the nitrogen of the 2-amino-pyrimidine ligand (2-apy), one chlorine atom, and two oxygens from bridged methoxy groups are located at the base, with copper having a 2 + oxidation state and a chlorine atom at the apex. The compound exhibited intermolecular hydrogen bonding, halogen bonding, and π-π interactions within the coordination polymer. Hirshfeld surface analysis revealed an 18.1% contribution for hydrogen bonds, a notable 16.6% contribution for halogen bonds, and 48.5% for hydrogen-hydrogen interactions. Declarations Author Contribution Babak Mirtamizdoust: Supervisor, main manuscript writing. Amirhossein Karamad: Main manuscript writing, analysis, data collection. Faeze Mojtabazade: Main manuscript writing, figure preparation. Hasan Hoseini-Monfared: Supervisor. Rahman Bikas: Data collection, figure preparation. All authors reviewed the manuscript. References Folsom, T. 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Towards Quantitative Analysis of Intermolecular Interactions with Hirshfeld Surfaces. Chemical Communications 2007, No. 37, 3814. https://doi.org/10.1039/b704980c . Scheme Scheme 1 is available in the Supplementary Files section Additional Declarations No competing interests reported. Supplementary Files floatimage1.png Scheme 1 . Synthesis of Polymer Complex 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. 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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-5750949","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":398342047,"identity":"96cd4887-a327-4b01-b5b5-4f959825be73","order_by":0,"name":"Babak 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University","correspondingAuthor":false,"prefix":"","firstName":"Rahman","middleName":"","lastName":"Bikas","suffix":""}],"badges":[],"createdAt":"2025-01-02 10:23:21","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-5750949/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5750949/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":73309735,"identity":"b60e20ea-a1a3-4930-82af-e3acd725d541","added_by":"auto","created_at":"2025-01-08 17:56:14","extension":"jpg","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":26976,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cem\u003eCrystal Structure of Coordination Polymer [Cu(μ-Cl)(μ-OCH\u003c/em\u003e\u003csub\u003e\u003cem\u003e3\u003c/em\u003e\u003c/sub\u003e\u003cem\u003e)(2-apy)]\u003c/em\u003e\u003csub\u003e\u003cem\u003en \u003c/em\u003e\u003c/sub\u003e\u003cem\u003eCH\u003c/em\u003e\u003csub\u003e\u003cem\u003e3\u003c/em\u003e\u003c/sub\u003e\u003cem\u003eOH\u003c/em\u003e\u003c/p\u003e","description":"","filename":"1.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/2546c1ebf72d81d3e46e1f33.jpg"},{"id":73311056,"identity":"5e709210-3de6-4d3c-a197-b7068c5aa62c","added_by":"auto","created_at":"2025-01-08 18:12:14","extension":"jpg","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":26526,"visible":true,"origin":"","legend":"\u003cp\u003eCoordination Polymer Crystal Network of \u003cem\u003e[Cu(μ-Cl)(μ-OCH\u003c/em\u003e\u003csub\u003e\u003cem\u003e3\u003c/em\u003e\u003c/sub\u003e\u003cem\u003e)(2-apy)]\u003c/em\u003e\u003csub\u003e\u003cem\u003en \u003c/em\u003e\u003c/sub\u003e\u003cem\u003eCH\u003c/em\u003e\u003csub\u003e\u003cem\u003e3\u003c/em\u003e\u003c/sub\u003e\u003cem\u003eOH\u003c/em\u003e\u003c/p\u003e","description":"","filename":"2.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/2f29d3ae4925322f719fed6e.jpg"},{"id":73310080,"identity":"babc1ec3-3ad7-47bc-bc63-c87752478073","added_by":"auto","created_at":"2025-01-08 18:04:14","extension":"jpg","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":11886,"visible":true,"origin":"","legend":"\u003cp\u003eCoordination Sphere of the Copper\u003c/p\u003e","description":"","filename":"3.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/8f6f386319258da5ee84dbfd.jpg"},{"id":73309741,"identity":"428de36e-f3d4-4762-b015-e584e6ce8818","added_by":"auto","created_at":"2025-01-08 17:56:14","extension":"jpg","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":47811,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cem\u003eHydrogen Bonds in the Coordination Polymer\u003c/em\u003e\u003c/p\u003e","description":"","filename":"4.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/5fadfc98c7b386b4b924e9fc.jpg"},{"id":73309739,"identity":"9051d2fa-3ad6-40c0-86b3-42c956dd1ad9","added_by":"auto","created_at":"2025-01-08 17:56:14","extension":"jpg","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":29440,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cem\u003eHalogen Bonds in the Coordination Polymer\u003c/em\u003e\u003c/p\u003e","description":"","filename":"5.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/6b2d97995fc63603b0247bca.jpg"},{"id":73309750,"identity":"de6df15d-e772-4b47-9674-d3793a3813fd","added_by":"auto","created_at":"2025-01-08 17:56:15","extension":"jpg","order_by":6,"title":"Figure 6","display":"","copyAsset":false,"role":"figure","size":25517,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cem\u003eπ-π Interaction in Coordination Polymer\u003c/em\u003e\u003c/p\u003e","description":"","filename":"Picture6.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/9e8ba1eb3f65c3a77a6beb92.jpg"},{"id":73309746,"identity":"91e1d973-3334-4f21-95d3-6cf94430d55c","added_by":"auto","created_at":"2025-01-08 17:56:15","extension":"jpg","order_by":7,"title":"Figure 7","display":"","copyAsset":false,"role":"figure","size":370857,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cem\u003eThe analysis of the Hirshfeld surfaces.\u003c/em\u003e\u003c/p\u003e","description":"","filename":"Picture7.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/16e9d28bd767211deae7e66a.jpg"},{"id":73309754,"identity":"92f5e757-2f1a-48a0-9814-3555fab50f40","added_by":"auto","created_at":"2025-01-08 17:56:15","extension":"jpg","order_by":8,"title":"Figure 8","display":"","copyAsset":false,"role":"figure","size":534576,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cem\u003ePercentage of Surface Contributions\u003c/em\u003e\u003c/p\u003e","description":"","filename":"Picture8.jpg","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/bc61076595bd5d39b78a1af9.jpg"},{"id":74345121,"identity":"2462b479-08a6-41e9-84c3-d3267d1f6734","added_by":"auto","created_at":"2025-01-21 09:39:31","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1771154,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/d44ad48f-f33e-4258-a755-41da6a0ca257.pdf"},{"id":73310078,"identity":"1fe5744f-0ab7-47a9-b8d7-f26b0f711628","added_by":"auto","created_at":"2025-01-08 18:04:14","extension":"png","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":14187,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cem\u003e\u003cstrong\u003eScheme 1\u003c/strong\u003e\u003c/em\u003e\u003cem\u003e. Synthesis of Polymer Complex\u003c/em\u003e\u003c/p\u003e","description":"","filename":"floatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-5750949/v1/5c7849e602c8c74f902cadd6.png"}],"financialInterests":"No competing interests reported.","formattedTitle":"Synthesis, Characterization and Surface Analysis of Intermolecular Interactions in a Supramolecula Hybrid Inorganic-Organic Polymer Complex Featuring Hydrogen Bonding, Halogen Bonding, and π-π Interactions","fulltext":[{"header":"Introduction","content":"\u003cp\u003eIn recent years, there has been extensive research conducted on polymer complexes, which belong to a category of materials\u003csup\u003e\u003cspan additionalcitationids=\"CR2 CR3 CR4 CR5 CR6 CR7 CR8 CR9\" citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e\u003c/sup\u003e. Polymer complexes are created through the combination of two or more polymers or through the interaction of a polymer with a small molecule or metal complex. These materials possess a diverse range of properties, such as distinctive optical, electronic, and mechanical characteristics, which make them highly desirable for a variety of applications, including biotechnology, medicine, and materials science. One of the most significant advantages of polymer complexes is their potential as drug and gene delivery systems, as they can encapsulate drugs and release them in a controlled manner. Additionally, they can enhance the solubility and bioavailability of drugs that are poorly soluble\u003csup\u003e\u003cspan additionalcitationids=\"CR12 CR13\" citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e\u003c/sup\u003e. The utilization of polymer complexes as catalysts in chemical reactions can enhance the reaction's efficiency and selectivity\u003csup\u003e\u003cspan additionalcitationids=\"CR16 CR17\" citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e\u003c/sup\u003e. Polymer complexes have the potential to serve as sensors for a range of analytes, such as gases, ions, and biomolecules. These materials can detect the analyte by altering their optical, electrical, or mechanical properties\u003csup\u003e\u003cspan additionalcitationids=\"CR20 CR21 CR22\" citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e\u003c/sup\u003e. Copper complexes play a significant role in these applications. The potential of copper complexes in polymer science is vast, encompassing catalysis, photoinitiators, and supramolecular hybrid materials. Current research is dedicated to developing novel copper complexes with enhanced properties and investigating their potential applications in diverse fields. The treatment of environmental contaminants has utilized polymer-supported copper complexes, which can be immobilized on the polymer support to enhance their stability and reusability\u003csup\u003e\u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e24\u003c/span\u003e\u003c/sup\u003e. Copper complexes find another application as photoinitiators for synthesizing interpenetrating polymer networks (IPNs). These complexes can trigger the polymerization reaction upon exposure to visible light\u003csup\u003e\u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e\u003c/sup\u003e. Copper complexes have been employed in the synthesis of supramolecular hybrid inorganic-organic materials, wherein they coordinate with organic ligands to form stable coordination polymers that exhibit distinctive structural, spectroscopic, and magnetic properties\u003csup\u003e\u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e26\u003c/span\u003e\u003c/sup\u003e. This paper presents a study on a polymer complex, which involves synthesizing, characterizing, and analyzing the structure's interactions using Hirshfeld surface analysis. The aim of this study is to gain a deeper understanding of the various types of interactions present in the polymer complexes.\u003c/p\u003e"},{"header":"Experimental","content":"\u003cdiv id=\"Sec3\" class=\"Section2\"\u003e \u003ch2\u003e2.1 Synthesis\u003c/h2\u003e \u003cp\u003eTo synthesize the compound, 0.08 g (0.32 mmol) of copper chloride and 0.03 g (0.32 mmol) of 2-aminopyrimidine (2-apy) were carefully measured and slowly introduced to the bottom of a branched tube. Methanol was then added gradually until it reached a level one centimeter above the side branch. The tube was sealed and placed in a paraffin bath maintained at 60\u0026deg;C for three days. This process yielded suitable blue crystals, which were collected and subjected to crystallization. These crystals were subsequently washed with acetone and ether before being dried. The compound had a melting point above 250\u0026deg;C and an efficiency of 83%. The calculated elemental analysis for C\u003csub\u003e11\u003c/sub\u003eH\u003csub\u003e20\u003c/sub\u003eCl\u003csub\u003e2\u003c/sub\u003eCu2N\u003csub\u003e6\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e was C 27.39%, H 4.18%, N 17.42%, and Cu 26.35%. The found elemental analysis was C 27.11%, H 4.09%, N 17.51%, and Cu 26.54%.\u003c/p\u003e \u003cp\u003e \u003cb\u003eScheme 1\u003c/b\u003e. \u003cem\u003eSynthesis of Polymer Complex\u003c/em\u003e\u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec4\" class=\"Section2\"\u003e \u003ch2\u003e2.2 X-Ray Diffraction\u003c/h2\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab1\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eThe crystallographic data for the complex, which were gathered using X-ray diffraction analysis.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"2\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eEmpirical formula\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eC\u003csub\u003e11\u003c/sub\u003eH\u003csub\u003e20\u003c/sub\u003eCl\u003csub\u003e2\u003c/sub\u003eCu\u003csub\u003e2\u003c/sub\u003eN\u003csub\u003e6\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eFormula weight\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e482.3\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eTemperature/K\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e120\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCrystal system\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003etriclinic\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSpace group\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003ePī\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003ea/\u0026Aring;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e5.8517 (3)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eb/\u0026Aring;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e8.5609 (4)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003ec/\u0026Aring;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e9.5186 (5)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eα/\u0026deg;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e110.627 (5)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eβ/\u0026deg;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e97.711 (5)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eγ/\u0026deg;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e91.011 (4)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eVolume/\u0026Aring;\u003csup\u003e3\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e441.15 (4)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eZ\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e1\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eρ\u003csub\u003ecalc\u003c/sub\u003emg/mm\u003csup\u003e3\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e1.8149\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003em/mm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e5.98\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eF(000)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e244\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCrystal size/mm\u003csup\u003e3\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.39 \u0026times; 0.32 \u0026times; 0.29\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003e2Θ range for data collection\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e5.02 to 66.47\u0026deg;\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eIndex ranges\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e-6\u0026thinsp;\u0026le;\u0026thinsp;h\u0026thinsp;\u0026le;\u0026thinsp;6, -7\u0026thinsp;\u0026le;\u0026thinsp;k\u0026thinsp;\u0026le;\u0026thinsp;10, -10\u0026thinsp;\u0026le;\u0026thinsp;l\u0026thinsp;\u0026le;\u0026thinsp;11\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eReflections collected\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e3922\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eIndependent reflections\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e1560[R(int)\u0026thinsp;=\u0026thinsp;0.0190]\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eData/restraints/parameters\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e1551/2/124\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eGoodness-of-fit on F\u003csup\u003e\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e1.5028\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eFinal R indexes [I\u0026thinsp;\u0026gt;\u0026thinsp;=\u0026thinsp;2σ (I)]\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003eR\u003csub\u003e1\u003c/sub\u003e\u0026thinsp;=\u0026thinsp;0.034, wR\u003csub\u003e2\u003c/sub\u003e\u0026thinsp;=\u0026thinsp;0.106\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eFinal R indexes [all data]\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003eR\u003csub\u003e1\u003c/sub\u003e\u0026thinsp;=\u0026thinsp;0.033, wR\u003csub\u003e2\u003c/sub\u003e\u0026thinsp;=\u0026thinsp;0.105\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eLargest diff. peak/hole / e \u0026Aring;\u003csup\u003e\u0026minus;3\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e2.66/-0.72\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eFlack parameter\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.58(5)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab2\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 2\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003esummarizes the specific bond lengths observed within the complex.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"4\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eBond\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003e\u0026Aring;\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eBond\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003e\u0026Aring;\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCu1\u0026mdash;Cl1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e2.2680 (8)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN7\u0026mdash;H1n7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e0.81 (4)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCu1\u0026mdash;O1m\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e1.9250 (18)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN7\u0026mdash;H2n7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e0.81 (3)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCu1\u0026mdash;O1m\u003csup\u003ei\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e1.9548 (19)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN5\u0026mdash;C4\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e1.329 (4)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCu1\u0026mdash;N1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e1.994 (2)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN5\u0026mdash;C6\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e1.342 (3)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eN1\u0026mdash;C2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e1.346 (4)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eC2m\u0026mdash;O2m\u003csup\u003eii\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e1.441 (8)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eN7\u0026mdash;C6\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e1.344 (4)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eC2m\u0026mdash;H1c2m\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e\u0026nbsp;\u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab3\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 3\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eThe bond angles observed in the complex.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"4\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eAngel\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003e[\u0026deg;]\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eAngel\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003e[\u0026deg;]\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colspan=\"4\" nameend=\"c4\" namest=\"c1\"\u003e \u003cp\u003eSymmetry code(s): (i) -\u003cem\u003ex\u003c/em\u003e, -\u003cem\u003ey\u003c/em\u003e, -\u003cem\u003ez\u003c/em\u003e.\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCl1\u0026mdash;Cu1\u0026mdash;O1m\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e97.83 (6)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN5\u0026mdash;C6\u0026mdash;N7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e117.6 (3)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCl1\u0026mdash;Cu1\u0026mdash;O1m\u003csup\u003ei\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e174.63 (6)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN1\u0026mdash;C2\u0026mdash;C3\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e122.3 (3)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCl1\u0026mdash;Cu1\u0026mdash;N1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e94.97 (7)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eCl1\u0026mdash;N1\u0026mdash;C2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e99.11 (17)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eO1m\u0026mdash;Cu1\u0026mdash;O1m\u003csup\u003ei\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e76.80 (8)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eC6\u0026mdash;N1\u0026mdash;C2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e117.2 (2)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eO1m\u0026mdash;Cu1\u0026mdash;N1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e155.02 (9)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eO2m\u0026mdash;C2m\u0026mdash;O2m\u003csup\u003eii\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e180.0 (5)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eO1m\u003csup\u003ei\u003c/sup\u003e\u0026mdash;Cu1\u0026mdash;N1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e89.97 (8)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN5\u0026mdash;C4\u0026mdash;C3\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e122.9 (2)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCu1\u0026mdash;Cl1\u0026mdash;N1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e39.14 (4)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eN1\u0026mdash;C6\u0026mdash;N5\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e124.1 (3)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCu1\u0026mdash;N1\u0026mdash;Cl1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e45.89 (5)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eCu1\u0026mdash;N1\u0026mdash;C2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e123.96 (18)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCu1\u0026mdash;N1\u0026mdash;C6\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e118.85 (19)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eCl1\u0026mdash;N1\u0026mdash;C6\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e124.4 (2)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec5\" class=\"Section2\"\u003e \u003ch2\u003e2.3 IR Spectroscopy\u003c/h2\u003e \u003cp\u003e \u003cb\u003eFigure S1\u003c/b\u003e depicts the IR spectrum of the complex, verifying its synthesis. Table\u0026nbsp;\u003cspan refid=\"Tab4\" class=\"InternalRef\"\u003e4\u003c/span\u003e provides an interpretation summary and peak positions of significant groups within the complex structures.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab4\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 4\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003elists the frequencies of important groups within the complex.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"4\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eGroup\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eν (cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eGroup\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003eν (cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e)\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eNH\u003csub\u003e2\u003c/sub\u003e (Stretching)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e3395\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eC-H (Bending Aromatic)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e784\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eC\u0026thinsp;=\u0026thinsp;N\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e1646\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eC-N\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e1384\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eC\u0026thinsp;=\u0026thinsp;C (Aromatic)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e1563\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eC-H (Stretching Aromatic)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e3152\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eC-H (Aliphatic)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e2923\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eNH\u003csub\u003e2\u003c/sub\u003e (Out-of-plane bending)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e824\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec6\" class=\"Section2\"\u003e \u003ch2\u003e2.4 Hirshfeld Surfaces Analysis\u003c/h2\u003e \u003cp\u003eIn this research, the Crystal Explorer Ver. 3.1 software was used to examine the intermolecular interactions within the studied crystals.\u003csup\u003e\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e\u003c/sup\u003e. The analysis included Hirshfeld surface analyses, 2D fingerprint plots, and the calculation of percentage contributions. Hirshfeld surfaces were utilized in the study without incorporating any properties in the calculation command.\u003c/p\u003e "},{"header":"Results And Discussion","content":" \u003cp\u003eThe polymer was synthesized by reacting 2-aminopyrimidine (2-apy) and copper chloride salt in a 1:1 ratio in methanol solvent. The resulting polymer had a melting point greater than 250\u0026deg;C and a yield of 83%. The proposed closed formula for the complex is C\u003csub\u003e11\u003c/sub\u003eH\u003csub\u003e20\u003c/sub\u003eCl\u003csub\u003e2\u003c/sub\u003eCu\u003csub\u003e2\u003c/sub\u003eN\u003csub\u003e6\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e. X-ray diffraction analysis revealed that the polymer crystallized in the triclinic crystal system with the Pī space group. Figure\u0026nbsp;1 displays the crystal structure of the complex, while Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e2\u003c/span\u003e shows the crystal network of the compound along the a axis.\u003c/p\u003e \u003cp\u003e \u003cb\u003eFigure 1.\u003c/b\u003e \u003cem\u003eCrystal Structure of Coordination Polymer [Cu(\u0026micro;-Cl)(\u0026micro;-OCH\u003c/em\u003e\u003csub\u003e\u003cem\u003e3\u003c/em\u003e\u003c/sub\u003e\u003cem\u003e)(2-apy)]\u003c/em\u003e\u003csub\u003e\u003cem\u003en\u003c/em\u003e\u003c/sub\u003e \u003cem\u003eCH\u003c/em\u003e\u003csub\u003e\u003cem\u003e3\u003c/em\u003e\u003c/sub\u003e\u003cem\u003eOH\u003c/em\u003e\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eThe compound features each copper atom coordinated with one nitrogen atom from a neutral ligand 2-aminopyrimidine (2-apy) with a bond length of 1.994 (2) \u0026Aring;, and two oxygen atoms from two methoxy molecules formed by hydrogen loss from methanol with bond lengths of 1.9250(18) \u0026Aring; and 1.9548 (19) \u0026Aring;, respectively. Additionally, two chlorine ions separated from cyanuric chloride molecules due to hydrolysis with bond lengths of 2.2680 (8) \u0026Aring; are coordinated to the copper atom. The oxidation number of the copper cation is 2+, and the coordination space around it is CuNO\u003csub\u003e2\u003c/sub\u003eCl\u003csub\u003e2\u003c/sub\u003e. The compound exhibits a center of symmetry, and thus, only half of the compound is named, with the other side of the molecule with symmetry code -x, -y, -z obtained from the named part.\u003c/p\u003e \u003cp\u003eFigure \u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e3\u003c/span\u003e shows the coordination environment around the copper in the complex. The crystal structure reveals that the coordination sphere around each copper atom forms a pyramid with a square base. At the base of the pyramid are the nitrogen of the 2-aminopyrimidine ligand (2-apy), one chlorine atom, and two bridged oxygens from the methoxy groups. A chlorine atom is situated at the apex of the pyramid.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eThe polymer network exhibits non-covalent interactions, including intermolecular hydrogen bonding. Specifically, the N-H groups of the 2-aminopyrimidine ligand form intermolecular hydrogen bonds with the pyrimidine nitrogen of the adjacent molecule (as shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e4\u003c/span\u003e).\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eFurthermore, halogen bonding was observed in this polymer, which significantly contributes to the formation of the polymer structure. These interactions occur between the hydrogen attached to the oxygen of methanol and chlorine, as depicted in Fig.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e5\u003c/span\u003e. These two interactions result in the one-dimensional polymer growth in three directions.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eTable\u0026nbsp;\u003cspan refid=\"Tab5\" class=\"InternalRef\"\u003e5\u003c/span\u003e presents the data related to the intermolecular hydrogen bonding and halogen bonding interactions observed in the polymer.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab5\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 5\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eNon-Covalent Interactions Information (Symmetry code(s): (i) -x\u0026thinsp;+\u0026thinsp;2, -y\u0026thinsp;+\u0026thinsp;1, -z; (ii) -x\u0026thinsp;+\u0026thinsp;2, -y\u0026thinsp;+\u0026thinsp;2, -z\u0026thinsp;+\u0026thinsp;1; (iii) x, y-1, z.)\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"5\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003e\u003cem\u003eD\u003c/em\u003e\u0026mdash;H\u0026middot;\u0026middot;\u0026middot;\u003cem\u003eA\u003c/em\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003e\u003cem\u003eD\u003c/em\u003e\u0026mdash;H (\u0026Aring;)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eH\u0026middot;\u0026middot;\u0026middot;\u003cem\u003eA\u003c/em\u003e (\u0026Aring;)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003e\u003cem\u003eD\u003c/em\u003e\u0026middot;\u0026middot;\u0026middot;\u003cem\u003eA\u003c/em\u003e (\u0026Aring;)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c5\"\u003e \u003cp\u003e\u003cem\u003eD\u003c/em\u003e\u0026mdash;H\u0026middot;\u0026middot;\u0026middot;\u003cem\u003eA\u003c/em\u003e (\u0026deg;)\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colspan=\"5\" nameend=\"c5\" namest=\"c1\"\u003e \u003cp\u003e\u003cb\u003eHydrogen Bonds\u003c/b\u003e\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eC4\u0026mdash;H1c4\u0026middot;\u0026middot;\u0026middot;O2m\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.96\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.41\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.190 (8)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e138\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eN7\u0026mdash;H1n7\u0026middot;\u0026middot;\u0026middot;N5\u003csup\u003ei\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.81 (4)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.19 (4)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.995 (4)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e172 (4)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eN7\u0026mdash;H2n7\u0026middot;\u0026middot;\u0026middot;O1m\u003csup\u003eii\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.81 (3)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.42 (4)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.007 (3)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e131 (4)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colspan=\"5\" nameend=\"c5\" namest=\"c1\"\u003e \u003cp\u003e\u003cb\u003eHalogen Bonds\u003c/b\u003e\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eO2m\u0026mdash;H1o2m\u0026middot;\u0026middot;\u0026middot;Cl1\u003csup\u003eiii\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.87 (5)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.32 (6)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.165 (8)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e164 (7)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003eThe polymer network exhibits a very strong π-π interaction between the pyrimidine rings, with a distance of 3.797 Ǻ between the centers of the rings. This interaction is illustrated in Fig.\u0026nbsp;\u003cspan refid=\"Fig5\" class=\"InternalRef\"\u003e6\u003c/span\u003e. These interactions ultimately result in the formation of a three-dimensional polymer complex.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eTo gain a deeper understanding of these interactions, we performed a Hirshfeld Analysis. The results, shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig6\" class=\"InternalRef\"\u003e7\u003c/span\u003e, used the dnorm property to highlight specific areas on the Hirshfeld surfaces. Blue regions indicate that the contact distance between atoms inside and outside the surface is greater than the sum of their respective van der Waals radii. White areas denote a contact distance equal to the van der Waals radii. Additionally, small red areas represent a contact distance that is less than the sum of the van der Waals radii\u003csup\u003e\u003cspan citationid=\"CR28\" class=\"CitationRef\"\u003e28\u003c/span\u003e\u003c/sup\u003e.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eFigure \u003cspan refid=\"Fig7\" class=\"InternalRef\"\u003e8\u003c/span\u003e provides an in-depth breakdown of the percentage contributions by atoms within the surface area, offering a thorough understanding of the interaction contributions in these complexes. The figures are calculated with reciprocal contacts, excluding internal and external terms. The analysis revealed that H\u0026middot;\u0026middot;\u0026middot;H interactions significantly contribute to the surface, accounting for 48.5%. The total contribution from hydrogen bonds is 18.1%. Additionally, the analysis highlighted that halogen bonds also make a noteworthy contribution, comprising 16.6% of the surface interactions.\u003c/p\u003e "},{"header":"Conclusion","content":"\u003cp\u003eIn summary, we successfully created a polymer complex with the formula [Cu(\u0026micro;-Cl)(\u0026micro;-OCH\u003csub\u003e3\u003c/sub\u003e)(2-apy)]\u003csub\u003en\u003c/sub\u003e CH3OH by combining 2-apy and copper chloride salt in a 1:1 ratio in methanol solvent. The synthesized complex was characterized through X-Ray diffraction and verified by IR spectroscopy. Crystallographic data indicated that the polymer crystallizes in the solid state in the triclinic crystal system with the Pī space group. Each copper atom is surrounded by a coordination environment forming a pyramid with a square base, where the nitrogen of the 2-amino-pyrimidine ligand (2-apy), one chlorine atom, and two oxygens from bridged methoxy groups are located at the base, with copper having a 2\u0026thinsp;+\u0026thinsp;oxidation state and a chlorine atom at the apex. The compound exhibited intermolecular hydrogen bonding, halogen bonding, and π-π interactions within the coordination polymer. Hirshfeld surface analysis revealed an 18.1% contribution for hydrogen bonds, a notable 16.6% contribution for halogen bonds, and 48.5% for hydrogen-hydrogen interactions.\u003c/p\u003e \u003c/div\u003e"},{"header":"Declarations","content":"\u003ch2\u003eAuthor Contribution\u003c/h2\u003e\u003cp\u003eBabak Mirtamizdoust: Supervisor, main manuscript writing. Amirhossein Karamad: Main manuscript writing, analysis, data collection. Faeze Mojtabazade: Main manuscript writing, figure preparation. Hasan Hoseini-Monfared: Supervisor. Rahman Bikas: Data collection, figure preparation. All authors reviewed the manuscript.\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\u003cli\u003e\u003cspan\u003eFolsom, T. M.; Bhat, G. A.; Rashad, A. Z.; Darensbourg, D. J. Approach for Introducing a Single Metal Complex into a Polymer Chain: Metallo-Chain Transfer Agents in CO \u003csub\u003e2\u003c/sub\u003e or COS/Epoxide Copolymerization Processes. Macromolecules 2019, \u003cem\u003e52\u003c/em\u003e (14), 5217\u0026ndash;5222. \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1021/acs.macromol.9b00906\u003c/span\u003e\u003cspan address=\"10.1021/acs.macromol.9b00906\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e.\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eGorshkov, N. I.; Murko, А. Yu.; Gavrilova, I. I.; Bezrukova, М. А.; Kipper, А. I.; Shatik, S. V.; Tokarev, А. V.; Krasikov, V. 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J Appl Crystallogr 2021, \u003cem\u003e54\u003c/em\u003e (3), 1006\u0026ndash;1011. \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1107/S1600576721002910\u003c/span\u003e\u003cspan address=\"10.1107/S1600576721002910\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e.\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eMcKinnon, J. J.; Jayatilaka, D.; Spackman, M. A. Towards Quantitative Analysis of Intermolecular Interactions with Hirshfeld Surfaces. Chemical Communications 2007, No. 37, 3814. \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1039/b704980c\u003c/span\u003e\u003cspan address=\"10.1039/b704980c\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e.\u003c/span\u003e\u003c/li\u003e\u003c/ol\u003e"},{"header":"Scheme ","content":"\u003cp\u003eScheme 1 is available in the Supplementary Files section\u003c/p\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":"Hydrogen bonds, Halogen bond, Polymer complex, Surface analysis","lastPublishedDoi":"10.21203/rs.3.rs-5750949/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5750949/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis research details the successful creation and analysis of a polymer complex with the formula [Cu(\u0026micro;-Cl)(\u0026micro;-OCH\u003csub\u003e3\u003c/sub\u003e)(2-apy)]n CH3OH. The complex was produced by combining 2-apy and copper chloride in a 1:1 ratio using methanol as the solvent. Characterization of the resulting polymer complex was conducted through X-Ray diffraction and verified by IR spectroscopy. Crystallographic data indicated that the polymer crystallizes in a triclinic crystal system, specifically within the Pī space group. The coordination environment around each copper atom forms a square-based pyramid, where the nitrogen of the 2-amino-pyrimidine ligand (2-apy), one chlorine, and two oxygen atoms from bridged methoxy groups form the pyramid's base. The compound showcased intermolecular hydrogen bonding, halogen bonding, and π-π interactions within the coordination polymer. Hirshfeld surface analysis revealed the compound's contributions as 18.1% for hydrogen bonds, a significant 16.6% for halogen bonds, and 48.5% for hydrogen-hydrogen interactions. This study offers valuable insights into the synthesis, characterization, and properties of polymer complexes.\u003c/p\u003e","manuscriptTitle":"Synthesis, Characterization and Surface Analysis of Intermolecular Interactions in a Supramolecula Hybrid Inorganic-Organic Polymer Complex Featuring Hydrogen Bonding, Halogen Bonding, and π-π Interactions","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-01-08 17:56:10","doi":"10.21203/rs.3.rs-5750949/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":"f36ffdf0-69ff-45a4-971e-8d7a4a7602ab","owner":[],"postedDate":"January 8th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-01-21T09:38:53+00:00","versionOfRecord":[],"versionCreatedAt":"2025-01-08 17:56:10","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5750949","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5750949","identity":"rs-5750949","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}