Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base ComplexesJan Mohammad Mir, Maurya RC*, Vishwakarma PK, Rajak DK, Malik BA, Jaget PS and Bohre P
Department of PG Studies and Research in Chemistry and Pharmacy, RD University, Jabalpur, India
- *Corresponding Author:
- Maurya RC
Bioinorganic and Computational Chemistry
Laboratory, Department of PG Studies and
Research in Chemistry and Pharmacy, RD University
Jabalpur-482001, Madhya Pradesh, India
E-mail: [email protected]
Received date: May 06, 2016; Accepted date: March 20, 2017; Published date: March 26, 2017
Citation: Mir JM, Maurya RC, Vishwakarma PK, Rajak DK, Malik BA, et al. (2017) Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base Complexes. J Theor Comput Sci 4:152. doi:10.4172/2376-130X.1000152
Copyright: © 2017 Mir JM, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
This paper is concerned with the synthesis and hyphenated DFT-experimental characterization of dioxovanadium(V) complexes of semicarbazone ONO-donor ligands, LH [where, LH = N-(4’-benzoylidene-3’- methyl-1’-phenyl-2’-pyrazolin-5’-one)-semicarbazone (bmphp-semH), N-(4’-butylidene-3’-methyl-1’-phenyl-2’- pyrazolin-5’-one)-semicarbazone (bumphp-semH), N-(4’-iso-butylidene-3’-methyl-1’-phenyl-2’-pyrazolin-5’-one)- semicarbazone (iso-bumphp-semH) or N-(3’-methyl-1’-phenyl-4’-propionylidene-2’-pyrazolin-5’-one)-semicarbazone (mphpp-semH)] and were prepared from ethanol-methanol mixed solvent (1/10) solutions of bis(acetylacetonato) oxovanadium(IV) complexes of the above ligands by oxidizing with atmospheric oxygen (bubbling air) for 2-3 days. The composition and formulae of complexes were confirmed by various physiochemical analysis, viz., percentage of different elements, magnetic susceptibility, conductance, FT-IR, UV-Visible and mass spectrometry. One of the representative complexes, cis-[VO2(bmphp-sem)(H2O)] was investigated at the convergence of DFT and experimental formulation interface. The standard B3LYP/LANL2DZ combinations were used to arrive at the approx of geometry optimization, charge distribution and molecular orbital descriptions. The global reactivity parameters like absolute electronegativity (χabs) and absolute hardness () have also been involved. From the overall studies it has been found that the compounds possess cis-octahedral structure.