DFT analysis, spectroscopic study and biological activity of a newly synthesized benzoylhydrazone binuclear Cu(II) complex.

DFT analysis, spectroscopic study and biological activity of a newly synthesized benzoylhydrazone binuclear Cu(II) complex.
J Inorg Biochem. 2019 Nov 29;204:110949
Authors: Santiago PHO, Tiago FS, Castro MS, Souza PEN, Martins JBL, Gatto CC
Abstract
The current work reports a joint experimental and theoretical study of a novel Cu(II) complex [CuL(μ-CH3COO)]2, based on 2-acetylpyridine-benzoylhydrazone ligand (HL). The two Cu(II) atoms are five-coordinated, consisting of three NNO-donor atoms from the hidrazone ligand connected by acetate bridges. In addition to the structural analysis, the complete characterization includes magnetic susceptibility, elemental analysis, FT-IR and UV-Vis. Two different approaches of Density Functional Theory (DFT) with localized basis set and plane waves were performed. The theoretical calculations were used to optimize the complex geometry of the new structure allowing a better understanding of its spectroscopic properties with insights of most important interactions. Thereunto, we made a comparison between the following functionals: B3LYP, PBE1PBE, B3PW91, ω-B97XD, M06 (hybrids), CAM-B3LYP (long range hybrid), and B97-d (pure), using localized basis set, and for plane waves we used the PW91 functional. Considering the expected antifungal and antibacterial activity of hydrazone derivative ligand, the antimicrobial activity of HL and the complex [CuL(μ-CH3COO)]2 was tested against pathogenic Gram-pos...

Source: Journal of Inorganic Biochemistry - November 28, 2019 Category: Biochemistry Authors: Santiago PHO, Tiago FS, Castro MS, Souza PEN, Martins JBL, Gatto CC Tags: J Inorg Biochem Source Type: research