LAUSR

Abstract This work describes the synthesis and characterization of a novel N-(dehydroacetic acid)-glucosamine oxovanadium(IV) complex. Both the experimental and the theoretical chemistry were applied in a combinatory fashion to arrive at the proposed molecular structure of the compound. Elemental analysis, mass spectrometry, thermogravimetry, proton nuclear magnetic resonance (1H NMR), electron paramagnetic resonance (EPR), ultraviolet-visible and Fourier transform infrared (FT-IR) were the main analytical techniques used to confirm the formation of the complex. In addition, the magnetic susceptibility and molar conductance of the complex were also determined. The formalism that was selected for the density-functionalized computational study involves Becke-3–Lee–Yang–Parr (B3LYP) hybrid exchange-correlation as standard functional and LANL2DZ for metallic atom/631-g(d,p) for non-metallic atoms as basis set using a licensed version of Gaussian09 software package. In addition to computational spectroscopic or spectrometric evaluation, the important aspects like energy minimal conformation and electron density mapping were also evaluated. The cis- and trans-(aqueous-oxo) forms of the complex and the Schiff base ligand were separately run for the Gaussian calculations. From the study, it is concluded that the stable form of complex under investigation bears cis-square pyramidal geometry with the absence of any imaginary frequency. Graphical Abstract