Utility of Quantum Chemical Parameters in the Rationalization of Corrosion Inhibition Efficiency of Some Organic Inhibitors

CORROSION ◽  
2005 ◽  
Vol 61 (10) ◽  
pp. 933-942 ◽  
Author(s):  
V. S. Sastri ◽  
M. Elboujdaini ◽  
J. R. Perumareddi
Keyword(s):  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Inhibition Efficiency ◽  
Chemical Parameters ◽  
Quantum Chemical Parameters ◽  
Organic Inhibitors ◽  
Corrosion Inhibition Efficiency

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.

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 Electrochemical and quantum chemical parameters of (-)-(S)-9-flu¬oro-2,3-dihydro-3-methyl-10-(4-methyl-1-pipera-zinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acidas anti-corrosive agent for API 5L X-52 steel

2020 ◽  
Vol 10 (3) ◽  
pp. 234-244
Author(s):  
Fidelis Ebunta Abeng ◽  
Magdalene Edet Ikpi ◽  
Victor E. Okpashi ◽  
Onumashi A. Ushie ◽  
Mbang E. Obeten
Keyword(s):  
Quantum Chemical ◽  
Mixed Type ◽  
Inhibition Efficiency ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Parameters ◽  
Polarization Method ◽  
Quantum Chemical Parameters ◽  
Inhibitive Action ◽  
Mixed Type Inhibitor

The inhibitive action of (-)-(S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid (Levaquin) on API 5L X-52 steel in 2 M HCl solution was investigated using potentiodynamic polarization method and quantum chemical study. Levaquin drug showed good inhibition efficiency of 88 and 95 % at 303 and 323 K, respectively. The results of experimental measurements revealed that Levaquin drug works as a mixed type inhibitor. Langmuir thermodynamic model was tested to describe the mode of inhibitor adsorption on the steel surface. The quantum chemical calculations confirmed the efficacy of Levaquin drug as a corrosion inhibitor.

Synthesis and Characterization of New poly β-Lactam from poly acrolein and Study Corrosion Inhibition for Stainless steel in Hydrochloric Acid Solution

2021 ◽  
pp. 3039-3944
Author(s):  
Amaal S. Sadiq ◽  
Entesar O. Al-Tamimi
Keyword(s):  
Stainless Steel ◽  
Schiff Base ◽  
Corrosion Inhibition ◽  
Inhibition Efficiency ◽  
The Novel ◽  
Inhibition Effect ◽  
Organic Inhibitors ◽  
Corrosion Inhibition Efficiency ◽  
Loss Method

A new poly chain derivative of polyacrolein has been synthesized from the two basic precursors, polyacrolein and aromatic amine/substituted amine in chloroform to prepare poly Schiff base compounds (A1-A4). The novel poly subs.β-lactam derivative is obtained via coupling of poly schiff base with chloroacetyl chloride and trimethylamine (B1-B4). Newly synthesized compound was identified via spectral methods; their [13C-NMR, 1H-NMR, and FTIR] also measurement of some of its physical properties. Furthermore the inhibition effect of synthesized compounds (B1-B4) on the corrosion of stainless steel in 1N HCl was studied by wight loss method. The results of weight loss measurements showed that corrosion inhibition efficiency by increasing the concentration of organic inhibitors for stainless steel in 1M HCl solution at 30°C.

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