Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Adsorption and Quantum Chemical studies on the Inhibition potentials of some Formazan Derivatives
Author(s): P. Udhayakala, A. Jayanthi, T.V. RajendiranDensity functional theory (DFT) at the B3LYP/6-31G(d,p) basis set level was performed on two Formazan 2-(phenyl(2-phenylhydrazinyl) methylene) hydrazinecarboxamide (FB) and 2-((4- (dimethylamino)phenyl)(2-phenylhydrazinyl)methylene)hydrazinecarboxamide (FD) and the inhibitive effect of these formazans against the corrosion of mild steel in acidic medium is elucidated. The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap(E), hardness(η), Softness(S), dipole moment(μ), electron affinity(EA), ionization potential(IE), the absolute electronegativity(χ) and the fraction of electron transferred (N). The order of inhibition efficiency of the formazan derivatives was found to be in agreement with experimental corrosion inhibition efficiencies. The local reactivity has been analyzed through the condensed Fukui function and local softness indices using mulliken population analysis.
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