Computational Investigation, spectroscopic studies and antibacterial activities of novel Co (III) heteroleptic complex

Abstract

Novel heteroleptic complex [Co(SSC)(OA)(H2O)2] was synthesized with salicylaldehyde semicarbazone (SSC) and Oxalic acid (OA). The complex was characterized by FT-IR, UV, and Mass spectrometry. Molecular properties were computed at the B3LYP method with LANL2DZ basis set in the gas phase. Bond length, bond angles, and dihedral angles were calculated. The Nonlinear optical (NLO) value is 8542.135X10-33 esu helps in finding the potential of Co (III) as a good NLO candidate whereas charge delocalization. The stability of the compound was deliberated using natural bond orbital (NBO) analysis. Molecular electrostatic potential (MEP), HOMO-LUMO energy gap 2.54671 eV supports the possibility of charge transfer in the complex. The Quantum Theory of Atoms in Molecules (QTAIM) framework and Reduced Density Gradient (RDG) analysis support hydrogen bonding interactions between SSC and OA molecules. In-vitro studies for the complex measure its antibacterial activity and support the distinguished activity of the Co (III) complex.