Open AccessCase Study in a Conceptual DFT Investigation of New Corrosion Inhibitor
Publication year - 2021
Publication title -
letters in applied nanobioscience
Language(s) - English
Resource type - Journals
ISSN - 2284-6808
DOI - 10.33263/lianbs114.40074015
Subject(s) - electronegativity , homo/lumo , density functional theory , dipole , computational chemistry , molecular orbital , chemistry , quantum chemical , basis set , corrosion inhibitor , derivative (finance) , corrosion , materials science , molecule , organic chemistry , financial economics , economics
Inhibition efficiency of thiosemicarbazide derivative, namely 4-ethyl-1-(4-oxo-4-phenylbutanoyl)thiosemicarbazide (EOPT) on corrosion of mild steel, was investigated utilizing the density functional theory (DFT) modeling techniques in the aqueous phase. Chemical parameters at the quantum level, such as energies of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), dipole moment (µ), absolute electronegativity (χ), global hardness (η), softness (σ), and the fraction of electrons transferred (∆N) have been determined at the B3LYP level of theory with 6-31G (d, p) basis set.