Potentially Antibacterial Mixed-Ligand Oxidovanadium(IV) Salicylhydroxamate Complex [VO(acac)SHA]: Synthesis, Characterization and Quantum Mechanical Study

  • Neeraj Sharma
  • Bhanu Priya
  • Vineet Kumar Choudhary
  • Manjula Sharma
  • Abhishek Kumar
Research Article


The oxidovanadium(IV) complex of composition [VO(acac)(SHA)] (where acac = [CH3COCHCOCH3]); (SHA = [2-OHC6H4C(O)NHO]) has been synthesized by the reaction of [VO(acac)2] with salicylhydroxamic acid (SH2A) in methanol + tetrahydrofuran and characterized by physicochemical and various spectral studies. The FTIR spectra indicated that salicylhydroxamate ion is bonded through carbonyl and hydroxamic oxygen (CONHO) atoms [O, O mode]. An optimized distorted square-pyramidal geometry around vanadium has been obtained by DFT/SIESTA using standard conjugate-gradient (CG) technique. From the HOMO–LUMO energy values, the molecular properties, viz. ionization potential (IP), electron affinity (EA), chemical potential (µ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω), have been calculated. The energy-resolved visualization of chemical bonding and molecular orbital contributions have been studied from the density of states, partial density of states and overall population density of states/crystal orbital overlap population and crystal orbital Hamiltonian population. The antibacterial activity of complex assayed against four bacterial strains, viz. E. coli, S. aureus, S. epidermidis and K. pneumoniae by MIC method, has shown it as promising growth-inhibiting agent.


Oxidovanadium(IV) complex Salicylhydroxamic acid Spectral studies DFT/SIESTA code Antibacterial activity 



The authors would like to thank Department of science and Technology (DST), Government of India, New Delhi, for providing financial assistance for FTIR and UV–Vis spectrophotometer facility to the department under FIST program and Panjab University, Chandigarh, for recording mass spectra and elemental analyses. The authors thank Department of Biotechnology, Himachal Pradesh University, Shimla, for providing laboratory facilities.

Supplementary material

40010_2018_577_MOESM1_ESM.doc (207 kb)
Supplementary material 1 (DOC 207 kb)


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Copyright information

© The National Academy of Sciences, India 2019

Authors and Affiliations

  • Neeraj Sharma
    • 1
  • Bhanu Priya
    • 1
  • Vineet Kumar Choudhary
    • 1
  • Manjula Sharma
    • 1
  • Abhishek Kumar
    • 1
  1. 1.Department of ChemistryHimachal Pradesh UniversitySummer Hill, ShimlaIndia

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