Technical Note:Quantum Chemical Parameters and Corrosion Inhibition Efficiency of Some Organic Compounds

CORROSION ◽  
1982 ◽  
Vol 38 (1) ◽  
pp. 60-62 ◽  
Author(s):  
Gladius Lewis
Keyword(s):  
Organic Compounds ◽  
Corrosion Inhibition ◽  
Inhibition Efficiency ◽  
Chemical Parameters ◽  
Corrosion Inhibition Efficiency

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.

scholarly journals Prediction of the Corrosion Inhibition Efficiency of Imidazole Derivatives: A Quantum Chemical Study

2019 ◽  
Vol 2 (1) ◽  
pp. 88
Author(s):  
Saprizal Hadisaputra ◽  
Zohrul Iskandar ◽  
Dina Asnawati
Keyword(s):  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Density Functional ◽  
Inhibition Efficiency ◽  
Quantum Chemical Study ◽  
Density Functional Theory Method ◽  
Chemical Parameters ◽  
Imidazole Derivatives ◽  
Quantum Chemical Parameters ◽  
Corrosion Inhibition Efficiency

This study aims to determine the the efficiency of corrosion inhibition of imidazole derivatives in carbon steel based on quantum chemical parameters. Density functional theory method was applied in this study. Corrosion inhibition efficiency values ​​are strongly influenced by substituent groups. Corrosion inhibition efficiency values ​​have a linear correlation with quantum chemical parameters. The amine substituent increased the value of corrosion inhibition efficiency, in contrast nitro group reduced the efficiency of corrosion inhibition. The predicted corrosion inhibition efficiency data of imidazole does agree with the experimental data.  

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.

Adsorption and corrosion inhibition characteristics of two medicinal molecules

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Hydrochloric Acid ◽  
Corrosion Rate ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Half Life ◽  
Thermodynamic Data ◽  
Inhibition Efficiency ◽  
Gravimetric Method ◽  
Corrosive Environment ◽  
Corrosion Inhibition Efficiency

The corrosion inhibition characteristics of two medicinal molecules phenylalanine and rutin on mild steel in 1.0M Hydrochloric acid were evaluated using gravimetric method. Corrosion inhibition efficiency of 83.78 and 90.40 % was obtained respectively after seven days. However, phenylalanine showed weak accumulative higher corrosion inhibition efficiency. The presence of both molecules in the corrosive environment reduced the corrosion rate constant and increased the material half-life. Thermodynamic data calculated suggests a spontaneous adsorption of the molecules on the mild steel’s surface.

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