scholarly journals Benzimidazole corrosion inhibition performance: A DFT Study

2018 ◽  
Vol 1 (2) ◽  
pp. 43
Author(s):  
Farid Wajdi ◽  
Saprizal Hadisaputra ◽  
Iwan Sumarlan
Keyword(s):  
Density Functional Theory ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Strong Influence ◽  
Corrosion Inhibitors ◽  
Opposite Effect ◽  
Inhibition Efficiency ◽  
Functional Theory ◽  
Corrosion Inhibition Efficiency ◽  
Inhibition Performance

The corrosion inhibition performance of benzimidazole and its derivatives have been studied by density functional theory DFT in aqueous medium. For this investigation, the corrosion inhibition efficiencies of the protonated and non-protonated spesies of benzimidazole and its derivatives were investigated. The ionization potential of the inhibitors has a strong influence on the efficiency of corrosion inhibitors. The linear correlation was shown between electronic properties and corrosion inhibition efficiency. Electron donating substituents increase the corrosion inhibition efficiency, whereas electron withdrawing substituents give the opposite effect. The NH2 substituent contributes highest, whereas NO2 provides the weakest contribution to the corrosion inhibition efficiency for both non-protonated and protonated species of inhibitors. 

Corrosion inhibition behavior of two quinoline chalcones: insights from density functional theory

2015 ◽  
Vol 33 (3-4) ◽  
pp. 195-202 ◽  
Author(s):  
Gökhan Gece
Keyword(s):  
Density Functional Theory ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Inhibition Efficiency ◽  
Density Functional Theory Calculations ◽  
Molecular Structures ◽  
Functional Theory ◽  
Corrosion Inhibition Efficiency ◽  
Inhibition Property ◽  
Molecular And Electronic Structure

AbstractThere has been a considerable surge of experimental inquiry in recent years into understanding the factors responsible for the corrosion inhibition efficiency of chalcones; however, the question of what actually determines the efficiency still remains a topic of debate. In this study, the dependence of the inhibition effect of such two compounds, namely, 3-(3-oxo-3-phenyl-propenyl)-1H-quinolin-2-one and 3-(3-oxo-3-phenyl-propenyl)-1H-benzoquinolin-2-one, on their molecular and electronic structure is analyzed using density functional theory calculations. In agreement with experiments, this study found strong evidence to link corrosion inhibition property of the compounds to their actual molecular structures in acidic media.

scholarly journals THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL

2016 ◽  
Vol 11 (2) ◽  
pp. 102
Author(s):  
Saprizal Hadisaputra ◽  
Saprini Hamdiani ◽  
Eka Junaidi
Keyword(s):  
Corrosion Inhibitor ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Inhibition Efficiency ◽  
Theoretical Study ◽  
Chemical Parameters ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Corrosion Inhibition Efficiency ◽  
Electron Donating Groups

Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH<sub>2, </sub>SH, CHCH<sub>2</sub>, CH<sub>3</sub>, OH, CHO, COOH, F and NO<sub>2</sub> on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (E<sub>HOMO</sub>), ionization potential (<em>I</em>), electron affinity (<em>A</em>) and electronegativity (χ) are closely related to the corrosion inhibition efficiency (IE %) of 2-isopropyl-5-methylphenol derivatives. The presence of electron donating groups increase IE % values meanwhile electron with drawing groups reduce IE % values. The enhancement of IE % follows NO<sub>2 </sub>&lt; CHO &lt; COOH &lt; SH &lt; F &lt; CH<sub>3 </sub>&lt; CHCH<sub>2 </sub>&lt; OH &lt; NH<sub>2</sub>. Electron donating NH<sub>2</sub> group gives 96.38 % of IE %, pure 2-isopropyl-5-methylphenol IE % = 82.70 %. In contrast, electron withdrawing NO<sub>2</sub> group gives IE % only 68.66 %. This theoretical study would have a significantly contribution for accelerating corrosion inhibitor experimental to gain optimum results.

Introduction of newly synthesized Schiff base molecules as efficient corrosion inhibitors for mild steel in 1 M HCl medium: an experimental, density functional theory and molecular dynamics simulation study

2018 ◽  
Vol 2 (9) ◽  
pp. 1674-1691 ◽  
Author(s):  
Sourav Kr. Saha ◽  
Priyabrata Banerjee
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Branched Chain ◽  
Inhibition Performance ◽  
Molecular Skeleton ◽  
Experimental Density ◽  
Hcl Medium

The purposeful incorporation of aliphatic, branched chain and substituted aromatic moieties in the molecular skeleton of organic Schiff bases, in line with corrosion inhibition performance, has been conducted.

scholarly journals THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL

2016 ◽  
Vol 11 (2) ◽  
pp. 102 ◽  
Author(s):  
Saprizal Hadisaputra ◽  
Saprini Hamdiani ◽  
Eka Junaidi
Keyword(s):  
Corrosion Inhibitor ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Inhibition Efficiency ◽  
Theoretical Study ◽  
Chemical Parameters ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Corrosion Inhibition Efficiency ◽  
Electron Donating Groups

Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH<sub>2, </sub>SH, CHCH<sub>2</sub>, CH<sub>3</sub>, OH, CHO, COOH, F and NO<sub>2</sub> on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (E<sub>HOMO</sub>), ionization potential (<em>I</em>), electron affinity (<em>A</em>) and electronegativity (χ) are closely related to the corrosion inhibition efficiency (IE %) of 2-isopropyl-5-methylphenol derivatives. The presence of electron donating groups increase IE % values meanwhile electron with drawing groups reduce IE % values. The enhancement of IE % follows NO<sub>2 </sub>&lt; CHO &lt; COOH &lt; SH &lt; F &lt; CH<sub>3 </sub>&lt; CHCH<sub>2 </sub>&lt; OH &lt; NH<sub>2</sub>. Electron donating NH<sub>2</sub> group gives 96.38 % of IE %, pure 2-isopropyl-5-methylphenol IE % = 82.70 %. In contrast, electron withdrawing NO<sub>2</sub> group gives IE % only 68.66 %. This theoretical study would have a significantly contribution for accelerating corrosion inhibitor experimental to gain optimum results.

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