Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

Savaş Kaya; Lei Guo; Cemal Kaya; Burak Tüzün; I. B. Obot; Rachid Touir; Nazmul Islam

doi:10.1016/j.jtice.2016.05.034

Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

Savaş Kaya^*
, Lei Guo
, Cemal Kaya
, Burak Tüzün
, I. B. Obot
, Rachid Touir
, Nazmul Islam

^*Corresponding author for this work

Interdisciplinary Research Center for Advanced Materials

Research output: Contribution to journal › Article › peer-review

229 Scopus citations

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.

Original language	English
Pages (from-to)	522-529
Number of pages	8
Journal	Journal of the Taiwan Institute of Chemical Engineers
Volume	65
DOIs	https://doi.org/10.1016/j.jtice.2016.05.034
State	Published - 1 Aug 2016

Bibliographical note

Publisher Copyright:
© 2016 Taiwan Institute of Chemical Engineers.

Keywords

Corrosion inhibition
Iron
Molecular dynamic simulation
Piperidine derivatives
Quantum chemical calculations

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering

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10.1016/j.jtice.2016.05.034

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title = "Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron",

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 EHOMO, ELUMO, 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.",

keywords = "Corrosion inhibition, Iron, Molecular dynamic simulation, Piperidine derivatives, Quantum chemical calculations",

author = "Sava{\c s} Kaya and Lei Guo and Cemal Kaya and Burak T{\"u}z{\"u}n and Obot, \{I. B.\} and Rachid Touir and Nazmul Islam",

note = "Publisher Copyright: {\textcopyright} 2016 Taiwan Institute of Chemical Engineers.",

year = "2016",

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doi = "10.1016/j.jtice.2016.05.034",

language = "English",

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journal = "Journal of the Taiwan Institute of Chemical Engineers",

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TY - JOUR

T1 - Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

AU - Kaya, Savaş

AU - Guo, Lei

AU - Kaya, Cemal

AU - Tüzün, Burak

AU - Obot, I. B.

AU - Touir, Rachid

AU - Islam, Nazmul

PY - 2016/8/1

Y1 - 2016/8/1

N2 - 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 EHOMO, ELUMO, 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.

AB - 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 EHOMO, ELUMO, 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.

KW - Corrosion inhibition

KW - Iron

KW - Molecular dynamic simulation

KW - Piperidine derivatives

KW - Quantum chemical calculations

UR - https://www.scopus.com/pages/publications/84973508284

U2 - 10.1016/j.jtice.2016.05.034

DO - 10.1016/j.jtice.2016.05.034

M3 - Article

AN - SCOPUS:84973508284

SN - 1876-1070

VL - 65

SP - 522

EP - 529

JO - Journal of the Taiwan Institute of Chemical Engineers

JF - Journal of the Taiwan Institute of Chemical Engineers

ER -

Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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