Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complex Di-μ-benzoato-bis [benzoatodipyridine-cobalt (II)]

A B S T R A C T A binuclear cobalt(II) benzoate complex with pyridine as auxiliary ligands has been synthesized and iden-tified by UV-Vis, IR spectroscopy, and TG-DTA analysis. The molecular structure of the complex was de-termined by single-crystal X-ray diffraction (SCXRD). Thermogravimetric analysis shows two steps decom-position of the present complex. The Co (II) ions are in a distorted octahedral environment [CoN2O4]. The crystal structure was stabilized by different intramolecular/ intermolecular interactions, including Van der Waals, hydrogen bonding, donor-acceptor, and pi-pi interactions between the pyridine rings. Furthermore, all density functional theory (DFT) calculations have been performed in the gas phase using the GGA-BLYP functional and the TZP basis set, and for the Time-Dependent Density Functional Theory (TD-DFT) calcu-lations, several functionals have been used, namely the GGA BLYP and PBE, the hybrids B3LYP and PBE0, the SAOP potential model, and finally the range-separated CAMY-B3LYP functional with the TZP basis set. Good consistency was observed between the calculated and the experimental results. The bond dissoci-ation energies (BDE) were calculated using the fragment analysis. The intermolecular interactions were investigated through the Molecular Electrostatic Potential (MEP) and supported by Hirshfeld charges anal-ysis. To characterize the non-covalent interactions in the complex, (NCI plot) index has been computed and supported by AIM analysis. Also, the global and local reactivity descriptors have been calculated to highlight the reactive sites in the molecular structure. Moreover, the antimicrobial activity was evaluated by agar disk diffusion assay against seven pathogenic strains, and the antioxidant activity was estimated using four different techniques. In addition, the in vitro anti-inflammatory activity was assessed by the albumin denaturation method.(c) 2022 Elsevier B.V. All rights reserved.