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.

scholarly journals OPTIMASI SIFAT INHIBITOR KOROSI SENYAWA THIAAMIDA-PIRAZOLINDOL BERDASARKAN TEORI FUNGSIONAL KERAPATAN

2016 ◽  
Vol 11 (1) ◽  
Author(s):  
Saprini Hamdiani ◽  
Jannatin Arduha ◽  
Agus Abhi Purwoko ◽  
Saprizal Hadisaputra
Keyword(s):  
Density Functional Theory ◽  
Corrosion Inhibitor ◽  
Density Functional ◽  
Significant Contribution ◽  
High Efficiency ◽  
Chemical Parameters ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Corrosion Inhibition Efficiency ◽  
Electron Donating Groups

Abstrak. Sifat inhibitor korosi senyawa turunan thiaamida-pirazolindol (TP) telah dikaji menggunakan teori fungsional kerapatan pada tingkatan teori B3LYP/6-31G(d). Pengaruh gugus substitusi pendonor dan penarik elektron (NH2, SH, CHCH2, CH3, OH, CHO, COOH, F, NO2) terhadap efisiensi anti korosi senyawa thiaamida-pirazolindol juga dihitung. Parameter kuantum untuk senyawa anti korosi seperti energi orbital (EHOMO dan ELUMO), potensial ionisasi (I), afinitas elektron (A) dan elektronegativitas (χ) memiliki hubungan yang linier dengan efisiensi anti korosi (IE%) senyawa turunan thiaamida-pirazolindol. Gugus pendonor elektron meningkatkan nilai IE%. Urutan kenaikan IE% adalah NO2 < CHO < COOH < F < CHCH2 < OH < CH3 < NH2. Penambahan gugus pendonor elektron amina (NH2) meningkatkan IE% hingga 98,76 % dibandingkan IE% thiaamida-pirazolindol murni 90,80 %. Penambahan gugus penarik elektron menurunkan IE% hingga mencapai 82,82 %. Kajian teoritis ini akan berkontribusi besar dalam mendesain dan sintesis senyawa inhibitor organik dengan efisiensi inhibitor tinggi.Kata kunci: inhibitor korosi, teori fungsional kerapatan, thiaamida-pirazolindolAbstract. Corrosion inhibitor properties of thiamide pyrazolindole and its derivatives has been elucidated by means of density functional theory (DFT) at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of thiamide pyrazolindole derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (EHOMO), ionization potential (I), electron affinity (A) and electronegativity (χ) are closely related to the corrosion inhibition efficiency (IE%) of thiamide pyrazolindole derivatives. The presence of electron donating groups increases IE% values meanwhile electron withdrawing groups reduce IE% values. The enhancement of IE% follows NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Electron donating NH2 group gives 98,76 % of IE%, pure thiamide pyrazolindol IE% = 90,80 %. In contrast, electron withdrawing NO2 group gives IE% only 82,82 %. This theoretical study would have a significant contribution in designing high-efficiency organic corrosion inhibitors.Keywords: corrosion inhibitors, density functional theory, thiamide pyrazolindol

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

2013 ◽  
Vol 68 (8-9) ◽  
pp. 581-586 ◽  
Author(s):  
Salim M. Khalil ◽  
Elbashir E. Ali-Shattle ◽  
Nozha M. Ali
Keyword(s):  
Density Functional ◽  
Inhibition Efficiency ◽  
Theoretical Study ◽  
Energy Gap ◽  
Chemical Parameters ◽  
Iron Corrosion ◽  
Electrophilicity Index ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Highest Occupied Molecular Orbital

The inhibitive effect of fructose, glucose, lactose, maltose, and sucrose against the iron corrosion is investigated using density functional theory at the B3LYP/6-31 G level (d) to search the relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest occupied molecular orbital (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO-HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index are reported. The inhibition efficiency of the investigated carbohydrates follows the trend: maltose <sucrose<lactose<fructose<glucose.

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