Synthesis, physicochemical, XRD/HSA-interactions, Heteromeric [CH⋅⋅⋅Cl/CH⋅⋅⋅πPh] synthon, DFT, thermal and 1BNA-DNA docking of cis-Ni(S,N) 2 complex using hydrazine carbodithioate Schiff base

Abstract The reaction of bidentate-S,N-thione Schiff base ligand, Phenyl (E)-2-(1-phenylethylidene)hydrazine-1-carbodithioate (PPEHCDT) with NiCl2.3H2O produced a neutral NiII(S,N)2 complex in high yield. The structural formula of the obtained material was established by, EDX, FAB-MS, UV-Vis, IR, CHN and XRD-crystal analysis. The XRD-results revealed a cis-isomer as anionic S-thiol and bis-bidentate-N-azomethine and as well as a slightly distorted square planar neutral cis-Ni(PPEHCDT)2 complex. In contrast, the DFT simulation supported a distorted tetrahedral as favor geometry, despite that the XRD/DFT structural parameters results were in agreement. Moreover, the Molecular Electrostatic Potential (MEP) together with the Hirshfeld Surface Analysis (HSA) confirmed the XRD seen in appearing of the Heteromeric sub-synthons via C-H….πPh and C-H⸱⸱⸱S interactions. Moreover, the thermal properties of the cis-Ni(PPEHCDT)2 complex was determined via TG/DTG. Additionally, molecular docking has been evaluated for both, the free ligand and its cis-Ni(PPEHCDT)2 complex against 1BNA-DNA.