The goal of this paper is to synthesise and characterise 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 By oxidising bis(acetylacetonato) oxovanadium(IV) complexes of the above ligands with ambient oxygen (bubbling air) for 2-3 days, they were generated from ethanol-methanol mixed solvent (1/10) solutions of bis(acetylacetonato) oxovanadium(IV) complexes of the aforementioned ligands. Physiochemical analyses, such as percentages of different elements, magnetic susceptibility, conductance, FT-IR, UV-Visible, and mass spectrometry, were used to corroborate the composition and formulas of complexes. At the convergence of DFT and experimental formulation interface, one of the typical complexes, cis-[VO2(bmphp-sem)(H2O)], was examined. To approximate geometry optimization, charge distribution, and molecular orbital descriptions, typical B3LYP/LANL2DZ combinations were employed. Absolute electronegativity (Xabs) and absolute hardness (η) are two global reactivity parameters that have been used. Overall, the compounds had a cis-octahedral structure, according to the research.
Author (s) DetailsR. C. Maurya
Coordination, Bioinorganic and Computational Chemistry Laboratory, Department of P. G. Studies and Research in Chemistry & Pharmacy, R. D. University, Jabalpur-482001, India.
J. M. Mir
Coordination, Bioinorganic and Computational Chemistry Laboratory, Department of P. G. Studies and Research in Chemistry & Pharmacy, R. D. University, Jabalpur-482001, India and Department of Chemistry, Islamic university of Science and Technology, Awantipora-192301, India.
P. K. Vishwakarma
Coordination, Bioinorganic and Computational Chemistry Laboratory, Department of P. G. Studies and Research in Chemistry & Pharmacy, R. D. University, Jabalpur-482001, India.
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