Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory

Abstract

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-(4′-isopropylbenzylidene)-2,4-dioxotetrahydro-1,3-thiazole (5IPBDT), 5-(3′-thenylidene)-2,4-dioxotetrahydro-1,3-thiazole (5-TDT) and 5-(3′,4′dimetoxybenzylidene)-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, ΔE (HOMO-LUMO energy gap), electronegativity (χ), chemical potential (μ), chemical hardness (η), electrophilicity (ω), nucleophilicity (ε), global softness (σ) and proton affinity (PA) have been studied.