Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors

I. B. Obot; N. O. Obi-Egbedi

doi:10.1016/j.corsci.2009.10.017

Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors

I. B. Obot^*
, N. O. Obi-Egbedi

^*Corresponding author for this work

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

366 Scopus citations

Abstract

A theoretical study of benzimidazole (BI) and two of its derivatives namely 2-methylbenzimidazole (2-CH₃BI) and 2-mercaptobenzimidazole (2-SHBI) recently used as corrosion inhibitors for mild steel in 1 M HCl was undertaken by considering Density Functional Theory (DFT) at the B3LYP/6-311G++(d,p) level. The properties most relevant to their potential action as corrosion inhibitors has been calculated in the neutral and protonated form: E_HOMO, E_LUMO, energy gap (ΔE), dipole moment (μ), electronegativity (χ), global hardness (η) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (ΔN). The theoretical results are in agreement with the experimental data.

Original language	English
Pages (from-to)	657-660
Number of pages	4
Journal	Corrosion Science
Volume	52
Issue number	2
DOIs	https://doi.org/10.1016/j.corsci.2009.10.017
State	Published - Feb 2010
Externally published	Yes

Keywords

A. Mild steel
B. Benzimidazole
C. Acid corrosion

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
General Materials Science

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10.1016/j.corsci.2009.10.017

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title = "Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors",

abstract = "A theoretical study of benzimidazole (BI) and two of its derivatives namely 2-methylbenzimidazole (2-CH3BI) and 2-mercaptobenzimidazole (2-SHBI) recently used as corrosion inhibitors for mild steel in 1 M HCl was undertaken by considering Density Functional Theory (DFT) at the B3LYP/6-311G++(d,p) level. The properties most relevant to their potential action as corrosion inhibitors has been calculated in the neutral and protonated form: EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), electronegativity (χ), global hardness (η) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (ΔN). The theoretical results are in agreement with the experimental data.",

keywords = "A. Mild steel, B. Benzimidazole, C. Acid corrosion",

author = "Obot, \{I. B.\} and Obi-Egbedi, \{N. O.\}",

year = "2010",

month = feb,

doi = "10.1016/j.corsci.2009.10.017",

language = "English",

volume = "52",

pages = "657--660",

journal = "Corrosion Science",

issn = "0010-938X",

publisher = "Elsevier Ltd.",

number = "2",

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TY - JOUR

T1 - Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors

AU - Obot, I. B.

AU - Obi-Egbedi, N. O.

PY - 2010/2

Y1 - 2010/2

N2 - A theoretical study of benzimidazole (BI) and two of its derivatives namely 2-methylbenzimidazole (2-CH3BI) and 2-mercaptobenzimidazole (2-SHBI) recently used as corrosion inhibitors for mild steel in 1 M HCl was undertaken by considering Density Functional Theory (DFT) at the B3LYP/6-311G++(d,p) level. The properties most relevant to their potential action as corrosion inhibitors has been calculated in the neutral and protonated form: EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), electronegativity (χ), global hardness (η) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (ΔN). The theoretical results are in agreement with the experimental data.

AB - A theoretical study of benzimidazole (BI) and two of its derivatives namely 2-methylbenzimidazole (2-CH3BI) and 2-mercaptobenzimidazole (2-SHBI) recently used as corrosion inhibitors for mild steel in 1 M HCl was undertaken by considering Density Functional Theory (DFT) at the B3LYP/6-311G++(d,p) level. The properties most relevant to their potential action as corrosion inhibitors has been calculated in the neutral and protonated form: EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), electronegativity (χ), global hardness (η) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (ΔN). The theoretical results are in agreement with the experimental data.

KW - A. Mild steel

KW - B. Benzimidazole

KW - C. Acid corrosion

UR - https://www.scopus.com/pages/publications/72649100948

U2 - 10.1016/j.corsci.2009.10.017

DO - 10.1016/j.corsci.2009.10.017

M3 - Article

AN - SCOPUS:72649100948

SN - 0010-938X

VL - 52

SP - 657

EP - 660

JO - Corrosion Science

JF - Corrosion Science

IS - 2

ER -

Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors

Abstract

Keywords

ASJC Scopus subject areas

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