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A theoretical evaluation on quinoxaline derivatives as corrosion inhibitors on mild steel | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

A theoretical evaluation on quinoxaline derivatives as corrosion inhibitors on mild steel

Author(s): P. Udhayakala

Quantum chemical calculations using Density Functio nal Theory (DFT) method at B3LYP functional was use d to study the inhibition performance of two quinoxaline derivatives namely 3,7-dimethylquinoxalin-2(1H)-th ione (DQT) and 3,7-dimethylquinoxalin-2(1H)-one (DQO) which w ere recently used as corrosion inhibitors for mild steel corrosion. The quantum chemical properties such as E HOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), energ y gap ( â?? E), dipole moment ( μ ), hardness ( η ), softness ( σ ), the absolute electronegativity ( χ ), the fractions of electrons transferred ( â?? N) and the electrophilicity index ( ω ) were calculated. The molecular electrostatic potential m ap (MEP) is used to predict the electron rich and electron deficient centres of the studied inhibitors. The lo cal reactivity has been analyzed through the Fukui function and local softness indices in order to compare the poss ible sites for nucleophilic and electrophilic attac ks. The theoretical results are in consistent with the expe rimental outcomes.


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