Electrochemical and Quantum Chemical Studies of 5-Substituted Tetrazoles as Corrosion Inhibitors for Copper in Aerated 0.5 M H&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;SO&amp;lt;sub&amp;gt;4&amp;lt;/sub&amp;gt; Solution

Xia, Fang; Tang, Yongming; Sun, Chenglin; Cheng, Yao

doi:10.4236/msa.2011.29171

Cited by 20 publications

(20 citation statements)

References 54 publications

(55 reference statements)

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“…The selection of these compounds as corrosion inhibitors is based on the consideration that tetrazole derivatives (a) can be easily synthesized from cheap, commercially available materials, (b) exhibit high inhibition efficiency even at very low concentrations, (c) are highly soluble in the test medium, and (d) contain several heteroatoms in addition to polar functional groups (such as CN, OH, and NO 2 ), multiple bonds (double bonds) and extensive conjugation in the form of aromatic rings through which they can adsorb on metal surfaces. A literature survey reveals that few systematic works have been reported on the corrosion inhibition property of tetrazole derivatives [7][8][9][10][11][12]. Quantum chemical calculations based on density functional theory (DFT) have been sufficiently developed as a powerful technique to study the interaction between inhibitors and metal surfaces [13].…”

Section: Introductionmentioning

confidence: 99%

5-Substituted 1H-tetrazoles as effective corrosion inhibitors for mild steel in 1 M hydrochloric acid

Verma

Quraishi

Singh

2016

Journal of Taibah University for Science

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The corrosion inhibition efficiency of (E)-3-phenyl-2-(1H-tetrazole-5-yl)acrylonitrile (PTA), (E)-3-(4-nitrophenyl)-2-(1Htetrazole-5-yl)acrylonitrile (NTA), and (E)-3-(4-hydroxyphenyl)-2-(1H-tetrazole-5-yl)acrylonitrile (HTA) on mild steel in 1 M HCl was tested using experimental and theoretical methods. The results show that the inhibition efficiency increases with the increasing concentration, and maximum values were obtained at a 40 mg L −1 concentration. The inhibition efficiency of the studied inhibitors follows the order HTA (98.69%) > NTA (96.60%) > PTA (93.99%). Polarization studies suggest that the tetrazoles behave as cathodic inhibitors. The adsorption of the tetrazoles on the mild steel surface obeys the Langmuir adsorption isotherm. In the present study, the values of the free energy of adsorption (− G 0 ads) vary from 34.92 to 39.71 kJ mol −1. The adsorption of the tetrazoles on the mild steel surface is supported by SEM, EDX and AFM studies. Quantum chemical calculations provide good support to the experimental results.

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Section: Introductionmentioning

confidence: 99%

5-Substituted 1H-tetrazoles as effective corrosion inhibitors for mild steel in 1 M hydrochloric acid

Verma

Quraishi

Singh

2016

Journal of Taibah University for Science

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“…Beberapa kajian teoritis kimia kuantum telah dilakukan dan diperoleh hasil yang cepat dan akurat sesuai dengan hasil eksperimen (16)(17)(18)(19)(20)(21)(22). Obayes [23] mengunakan teori fungsional kerapatan pada tingkatan teori B3LYP/6-31G++(d,p) untuk membandingkan hasil kajian teoritis dengan hasil eksperimen terhadap tiga senyawa benzimidazol, 2-metilbenzimidazol dan 2-merkaptobenzimidazol sebagai anti korosi.…”

Section: Pendahuluanunclassified

Optimasi Sifat Inhibitor Korosi Senyawa Thiaamida-Pirazolindol Berdasarkan Teori Fungsional Kerapatan

Hamdiani¹,

Arduha²,

Purwoko³

et al. 2016

J. Pijar MIPA

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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 thiaamidapirazolindol 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-pirazolindol Abstract. 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.

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“…Akurasi hasil kajian teoritis cukup baik jika dibandingkan dnegan hasil kajian eksperimen (Obot and Obi-Egbedi, 2010;Sayo's et al, 1986;Li et al, 1999;Liu et al, 2011;Khaled and Al-Qahtani, 2009;Mwadham et al, 2013). Obayes et al (2014) mengunakan teori fungsional kerapatan pada tingkatan teori B3LYP/6-31G++ (d,p) untuk membandingkan hasil kajian teoritis dengan hasil eksperimen terhadap tiga senyawa benzimidazol, 2-metilbenzimidazol dan 2-merkaptobenzimidazol sebagai anti korosi.…”

Section: Pendahuluanunclassified

Theoretical Study on Corrosion Inhibition Properties of 2-Isopropyl-5-Methylphenol

2016

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ABSTRAKTelah dilakukan pemodelan molekul terhadap sifat antikorosi senyawa 2-isopropil-5-metilfenol dan turunannya berdasarkan teori fungsional kerapatan pada tingkatan teori B3LYP/6-31G(d). Pengaruh penambahan gugus pendonor dan penarik elektron seperti NH2, SH, CHCH2, CH3, OH, CHO, COOH, F dan NO2 juga telah dipelajari. Parameter kuantum untuk senyawa anti korosi seperti energi orbital (EHOMO), potensial ionisasi (I), afinitas elektron (A) dan elektronegativitas (χ) memiliki hubungan yang linier dengan efisiensi anti korosi (IE %) senyawa turunan 2-isopropil-5-metilfenol. Gugus pendonor elektron meningkatkan nilai IE % sedangkan gugus penarik elektron menurunkan nilai IE %. Urutan kenaikan IE % adalah NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Penambahan gugus pendonor elektron amina (NH2) meningkatkan IE % hingga 96,38 % dibandingkan IE % 2-isopropil-5-metilfenol murni 82,70 % sedangkan penambahan gugus penarik elektron nitro (NO2) menurunkan IE % hingga mencapai 68,66 %. Kajian teoritis dapat membantu mempercepat kajian eksperimental terhadap sifat anti korosi mencapai hasil yang maksimum. Kata kunci: DFT, inhibitor korosi, isopropil, metilfenol ABSTRACTCorrosion 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 NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of 2-isopropyl-5-methylphenol 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 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 NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Electron donating NH2 group gives 96.38 % of IE %, pure 2-isopropyl-5-methylphenol IE % = 82.70 %. In contrast, electron withdrawing NO2 group gives IE % only 68.66 %. This theoretical study

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Electrochemical and Quantum Chemical Studies of 5-Substituted Tetrazoles as Corrosion Inhibitors for Copper in Aerated 0.5 M H<sub>2</sub>SO<sub>4</sub> Solution

Cited by 20 publications

References 54 publications

5-Substituted 1H-tetrazoles as effective corrosion inhibitors for mild steel in 1 M hydrochloric acid

5-Substituted 1H-tetrazoles as effective corrosion inhibitors for mild steel in 1 M hydrochloric acid

Optimasi Sifat Inhibitor Korosi Senyawa Thiaamida-Pirazolindol Berdasarkan Teori Fungsional Kerapatan

Theoretical Study on Corrosion Inhibition Properties of 2-Isopropyl-5-Methylphenol

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