S. Kaya, Lei Guo, C. Kaya
Aug 1, 2016
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0
Influential Citations
160
Citations
Quality indicators
Journal
Journal of The Taiwan Institute of Chemical Engineers
Abstract
Abstract The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-4-nitrobenzenesulfonamide (FMPPNBS), (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-3-methoxybenzenesulfonamide (FMPPMBS) on the corrosion of iron were investigated by performing quantum chemical calculations and molecular dynamics simulations. Global reactivity parameters such as E HOMO , E LUMO , HOMO–LUMO energy gap (∆ E ), chemical hardness, softness, electronegativity, proton affinity, electrophilicity and nucleophilicity have been calculated and discussed. The adsorption behaviors of these piperidine derivatives on Fe(110), Fe(100) and Fe(111) surfaces were investigated using molecular dynamics simulation. The binding energies on metal surface of studied compounds followed the order: FMPPDBS > FMPPMBS> FMPPNBS and this ranking obtained is consistent with the experimental data.