A theoretical evaluation on benzothiazole 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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A theoretical evaluation on benzothiazole derivatives as corrosion inhibitors on mild Steel

Author(s): P. Udhayakalaa and T. V. Rajendiran

Density functional theory (DFT), using the B3LYP functional was used to study the inhibition performance of two benzothiazole derivatives namely 1,3-benzothiazole-2-amine (BTA) and 6-methyl-1,3-benzothiazole-2-amine (MBTA) which were recently used as corrosion inhibitors for Mild Steel Corrosion in 1 N HCl. The quantum chemical properties such as EHOMO(highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), hardness (η), softness (s), the absolute electronegativity (χ), the fractions of electrons transferred (ΔN) and the electrophilicity index (ω) were calculated. The local reactivity has been analyzed through the Fukui function and local softness indices in order to compare the possible sites for nucleophilic and electrophilic attacks. The theoretical results are in well accordance with the experimental outcomes.


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