Spectral and computational chemistry studies for the optimization of geometry of dioxomolybdenum(VI) complexes of some unsymmetrical Schiff bases as antimicrobial agent

Abstract

This analysis highlights the design, spectroscopic characterization and quantum mechanical calculation of some new dioxomolybdenum(VI) complexes of some dibasic tetradentate Schiff bases. Ligands were derived from mono 5-bromosalicylaldehyde-orthophenylenediamine (^BrSal-OPD) and different 2-hydroxyketone derivatives. The characterization was performed by elemental analysis, FTIR, electronic, ¹H NMR and mass spectra, magnetic and molar conductance studies. Structure of the ligands and complexes were designed depending on experimental data and computational studies. According to all data, distorted octahedral geometry was proposed where oxygen atoms are in cis position. Prepared complexes exhibit moderate antimicrobial properties when evaluated against some pathogenic bacteria and fungi. Pharmacokinetic parameters were calculated to search their biological action, for example, absorption, distribution, metabolism, excretion, and toxicity.