<p>The oxidovanadium(IV) complex [VO(HL)<sub>2</sub>]
(<b>1</b>) (where, HL = 4-nitrocinnamohydroxamate; 4-NO<sub>2</sub>C<sub>6</sub>H<sub>4</sub>CH=CHCONHOH)
has been synthesized by the condensation reaction of VOSO<sub>4</sub>∙5H<sub>2</sub>O
and potassium 4-nitrocinnamohydroxamate in methanol-water medium. The complex
is characterized by elemental analysis, molar conductivity, magnetic susceptibility
measurement, FTIR, UV-Vis, Electron Paramagnetic Resonance (EPR) spectral
techniques and mass spectrometry. The bidentate linkage of hydroxamate ligand
involving O,O-coordination through hydroxamic and carbonyl oxygen atoms has
been deduced. The magnetic susceptibility, EPR and mass spectra (ESI-MS) indicate
that the complex exists as monomer and a distorted square pyramidal geometry
around vanadium is proposed. The electrochemical study of <b>1</b> has shown it is to be electrochemically active exhibiting VO<sup>V</sup>/VO<sup>IV</sup>
quasi-reversible redox couple. The thermal study of the complex yielded VO<sub>2
</sub>as sole decomposition product. The coordination compounds <b>2 </b>and <b>3</b> have been isolated from the reaction of complex<b> 1</b> with 2-cyanopyridine (2-CNPy) and 4-aminobenzonitrile
(4-CNAn) respectively and characterized by physicochemical and IR spectral
study. The biological activity of <b>1-3 </b>has been studied against various
pathogenic bacteria <i>E. coli, S. aureus, S. typhi, S. paratyphi, S.
epidermidis, K. pneumonia </i>and fungi
<i>C. albicans, B. fulva,</i> and <i>F. oxysporum</i> by minimum
inhibitory concentration (MIC) method. The complexes exhibit enhanced antimicrobial
activity relative to both the free ligand and vanadyl sulphate. The cytotoxicity
of <b>1-3</b> has been studied on mammalian transformed cell line Hep2c, a
derivative of human cervix carcinoma HeLa cells by MTT assay. <b>2</b> and <b>3 </b>exhibit higher cytotoxic activity than <b>1</b> and reveal a marked effect of the coordination of nitrogen bases.
Density functional theory studies have been carried out to determine the
relative free energy of formation and stable molecular structures of <b>1</b>-<b>3</b>.
Time dependent density functional theory (TD-DFT) based calculation have been performed
to find out the frontier molecular orbitals and to corroborate with the experimentally
observed UV-Vis spectrum of <b>1</b>. Other
parameters like HOMO, and LUMO energies, density of state (DOS), and global
reactivity descriptors clearly support higher biological activity of <b>2</b> and <b>3</b> than <b>1</b>.</p>