Synthesis, structure, properties and Hirshfeld surface analysis of the cobalt(II) complex with ۱-methyl-۲-(methylthio)-۱H-benzo[d]imidazole

In this study, a new coordination compound with the composition [Co(L)۲Cl۲] was synthesized through the reaction of the ligand ۱-methyl-۲-(methylthio)-۱H-benzo[d]imidazole (L) with [Co(L)۲Cl۲] salt in an ethanol solution. The structure of the complex was characterized using modern physicochemical analytical methods, including IR spectroscopy, elemental analysis, and X-ray diffraction (XRD). According to the XRD data, two monodentate ligands are coordinated to the central atom via the endocyclic nitrogen atoms of the imidazole ring. The bond lengths around the central atom were determined to be within the range of ۲.۰۳۲ – ۲.۰۳۹ Å for Co-N and ۲.۲۴۳ – ۲.۲۶۴ Å for Co-Cl. The geometric structure of the complex exhibits a tetrahedral polyhedron formed by the coordination of the central atom with two nitrogen atoms from the ligands and two chloride acidoligands. Intermolecular interactions within the crystal were investigated based on Hirshfeld surface analysis using the Crystal Explorer ۱۷.۵ software. The analysis of the two-dimensional fingerprint plots of the Hirshfeld surface revealed that the majority of molecular contacts are attributed to H•••H (۴۸.۲%), Cl•••H/H•••Cl (۲۳.۸%), S•••H/H•••S (۸.۱%), and H•••C/C•••H (۸.۰%) interactions. Additionally, the pharmacokinetic properties and bioavailability of both the ligand and the complex were evaluated using the SwissADME platform. Analyses based on Lipinski’s rule of five indicated that the compounds possess high lipophilicity and low hydrophilicity, suggesting that they represent promising candidates for the investigation of biological activity.

کلیدواژه ها:

۱-methyl-۲-(methylthio)-۱H-Benzo[d]imidazole ، Ligand ، cobalt chloride ، Ethyl alcohol ، bond lengths ، Hirshfeld ، XRD ، Elemental Analysis ، IR spectroscopy ، ADME