DFT study on the adsorption mechanism of some phenyltetrazole substituted compounds as effective corrosion inhibitors for mild steel

P. Udhayakala; A. Maxwell Samuel; T. V. Rajendiran; S. Gunasekaran

Abstract

DFT study on the adsorption mechanism of some phenyltetrazole substituted compounds as effective corrosion inhibitors for mild steel

Author(s): P. Udhayakala*, A. Maxwell Samuel, T. V. Rajendiran and S. Gunasekaran

Corrosion inhibition performance of three Phenyltetrazole substituted compounds, namely 5-phenyl-1H-tetrazole (PT), 5-p-tolyl-1H-tetrazole (M-PT) and 5-(4-methoxyphenyl)-1H-tetrazole (MO-PT) on mild steel was evaluated by quantum chemical calculations based on density functional theory (DFT) method at the B3LYP/6-31G(d,P) basis set level in order to investigate the relationship between their molecular and electronic structure and inhibition efficiency. The quantum chemical properties most relevant to their potential action as corrosion inhibitors such as EHOMO, ELUMO, 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 condensed softness indices in order to compare the possible sites for nucleophilic and electrophilic attacks. The theoretical results obtained using DFT based reactivity indexes, were found to be consistent with the experimental outcomes.

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