Synthesis, Theoretical studies, and antibacterial activity of Novel Zn(II) metal complex with salicylaldehyde semicarbazone, and ortho phenylene diamine ligands.

Abstract

Computational and experimental investigation of synthesized Zn(II) complex. Salicylaldehyde semicarbazone (SSC) and ortho phenylene diamine (OPDA) were the ligands for the preparation of Zn(II) metal complex. Using quantum chemistry simulations at DFT/B3LYP/LANL2DZ level of theory. FT-IR, UV, and Mass spectrometry methods were characterized the complex. The computed small gap energy demonstrated that the Zn(II) molecule had good biological activity. Measured dipole moment and first-order hyperpolarizability values were useful to investigate the complex NLO activity. Intra-molecular charge transfer, donor-acceptor transitions, and stabilization energies were determined by analyzing natural bond orbital (NBO) and Mulliken charges. Electrophilic and nucleophilic interactions were performed with the MEP map. QTAIM framework explained the nature of different intermolecular interactions within the molecule. Moreover, the ADMET studies of Zn(II) compound were also analyzed. The title molecule showed good antibacterial activity.

Keywords

• DFT studies
• QTAIM
• NBO
• ADMET
• antibacterial