Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory
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Quantum chemical and theoretical calculations were carried out in the present study of
some thiaozole derivatives. Relationship between electronic parameters of thiaozole derivatives 5-
benzylidene-2,4-dioxo tetrahydro1,3-thiazole (5-BDT) 5-(40-isopropylbenzylidene)-2,4-dioxotetrahy
dro-1,3-thiazole (5IPBDT), 5-(30-thenylidene)-2,4-dioxotetrahydro-1,3-thiazole (5-TDT) and 5-(30,
40dimetoxybenzylidene)-2,4-dioxotetrahydro-1,3-thiazole (5-MBDT) and corrosion inhibition efficiency
have been investigated by the Hartree-Fock (HF) and Becke, 3-parameter, Lee-Yang-Parr
(B3LYP), M06-2X method with 3-21G, 6-31G, and sdd basis set. All calculations have been performed
using the Gaussian 09W suite of programs. The properties most relevant to their potential
action as corrosion inhibitors: EHOMO, ELUMO, DE (HOMO-LUMO energy gap), electronegativity
(v), chemical potential (l), chemical hardness (g), electrophilicity (x), nucleophilicity (e), global
softness (r) and proton affinity (PA) have been studied.