Synthesis of new epoxy glucose derivatives as inhibitor for mild steel corrosion in 1.0 M HCl: DMol3 theory and molecular dynamics simulation study: Part-2

Abstract

The adsorption behaviour of (3aR,6aR)-2,2-dimethyl-6-(octyloxy)-5-(oxiran-2-yl) tetrahydrofuro[2,3-d][1,3]dioxole (EGC8) and (3aR,5R,6R,6aR)-2,2-dimethyl-5-((S)-oxiran-2-yl)-6 (tetradecyloxy) tetrahydrofuro[2,3-d][1,3]dioxole (EGC14) as inhibitors for mild steel corrosion in 1M HCl have been investigated computationally using DFT (DMol 3 ) calculations with the GGA functional and DNP as the base set. DMol3 calculations were centered on the neutral forms of the molecules tested, since these types of inhibitors are impossible to be protonated in an acidic environment. Quantum chemical descriptors inform that tensioactives are more chemically reactive and the local and global reactivity is concentrated in the heads of these species. Fukui indices were determined to evaluate the nucleophilic and electrophilic centers of the atoms of the molecule. The molecular dynamics (MD) simulation used show that EGC8 and EGC14 inhibitors are located vertically in relation to the surface. The values of E interaction and E binding reflect the spontaneity of the adsorption process.