A theoretical investigation of some N-hydroxymethyl amino acids as corrosion inhibitors for mild steel

Abstract

In this study the dependence of corrosion inhibition and microbial effects of four N-hydroxymethylated amino acids on their molecular and electronic structure was analyzed using density functional theory calculations. Quantum chemical parameters, such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (?E) were calculated at the B3LYP/6-311G++(d,p) basis set. Although no simple relationship between the inhibition performance and the calculated data could be discerned, the comparison of inactivation rate constants with energetic parameters suggested that microbial effects of the compounds can be explained in terms of their side chain disparities. © 2019 Trans Tech Publications, Switzerland