Chemical Synthesis, Characterization, and Computational Investigation of Two Schiff Bases Derived From 3-(2-Hydroxyphenyl)-4-amino-4H-1,2,4-triazole-5- thiol and Their Corresponding Oxovanadium(IV) Complexes

A triazole, 2-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)phenol, has been prepared from 2-hydroxybenzoic acid by routine multi-step chemical synthesis. It was then used in synthesizing two different Schiff base ligands (L1 and L2). Their respective oxovanadium (IV) complexes (ML1 ML2) were consequently synthesized characterized experimental techniques like elemental analysis, FTIR spectroscopy, UV-Visible EPR spectrometry. The cyclic voltammetry measurements showed the electrochemically stable nature of complexes. powder X-ray diffraction patterns revealed presence monoclinic crystals with particle sizes ca. 15-17 nm for both DFT calculations performed determination geometrical models, energetic stability, electronic properties, spectral features, reactivity characterization suggests a square-pyramidal geometry around VO (IV)group supported computational results derived proposed models. This work shows that calculation along provides better insights into new compounds their properties could be parallel as regular tool.