Metal incorporated aminothiazole-derived compounds: synthesis, density function theory analysis, in vitro antibacterial and antioxidant evaluation.

ABSTRACT: The present study advocates the combined experimental and computational study of metal-based aminothiazole-derived Schiff base ligands. The structure and electronic properties of ligands have been experimentally studied by spectroscopic methods (UV-Vis, FT-IR, ¹H-NMR and ¹³C-NMR), mass spectrometry, elemental analysis and theoretically by density function theory (DFT). Computational calculations employing the B3LYP/6-31 + G(d,p) functional of DFT were executed to explore the optimized geometrical structures of ligands along with geometric parameters, molecular electrostatic potential (MEP) surfaces and frontier molecular orbital (FMO) energies. Global reactivity parameters estimated from FMO energy gaps signified the bioactive nature of ligands. The synthesized ligand

SUBMITTER: Sumrra SH 

PROVIDER: S-EPMC8479342 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature