Revealing the inhibition efficiencies of artesunate and rutin for Corrosion of steel: A theoretical study

Abstract

Corrosion inhibition characteristics of artesunate and rutin on carbon steel in water were studied using density functional theory (DFT). Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (?E), and global reactivity properties were calculated at the B3LYP/6-311G(d,p) basis set. The results of theoretical calculations confirm experimental findings on the superiority of rutin for protection of steel from corrosion in aqueous media compared to artesunate. © 2018 Trans Tech Publications, Switzerland.