A comparative study of experimental and theoretical results of conformations of oxovanadium(IV) complexes with 4-acyl pyrazolone ligands using DFT method

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The optimized structures and electronic properties of the oxovanadium(IV) complexes containing 4-acyl pyrazolone ligands were calculated using density functional theory. The total energies of both the complexes were calculated e.g. syn and anti conformation of complex 1 and complex 2 with and without solvent. The calculated total energy for syn conformation was -10.162 keV, while total energy for anti conformation was -10.155 keV. Similarly, the calculated total energy for complex 2 with solvent was obtained -10.793 keV, while total energy for complex 2 without solvent was -10.158 keV. The total energy calculation shows that syn conformation is more stable in complex 1, while complex 2 is more stable in twisted geometry with solvent. In order to investigate the electronic properties of ligands and complexes, quantum chemical parameters, such as the highest occupied molecular orbital energy (HOMO), the lowest unoccupied molecular orbital energy (LUMO), and energy gap were calculated. The theoretically calculated data of the complexes are in good agreement with the data obtained by the single-crystal X-ray diffraction analysis. © 2014 Elsevier B.V. All rights reserved.

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Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy