On the use of quantum chemical methods as an additional tool in studying corrosion inhibitor substances

Sayós, R.; González, Miguel; Costa, JoséM.

doi:10.1016/0010-938x(86)90083-1

Cited by 27 publications

(8 citation statements)

References 20 publications

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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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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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“…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

Hadisaputra¹,

Hamdiani²,

Junaidi³

2016

ALCHEMY J.Pen.Kim

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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 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 would have a significantly contribution for accelerating corrosion inhibitor experimental to gain optimum results.

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“…Recently there have been a few papers published dealing with semi-empirical calculations of the inhibition properties of organic molecules in which the surface effect has been included. [4][5][6][7][8] However, as a result of the nature of the method used, not only the application is restricted to certain parameterized atoms but also an inherent error is associated with the approximations involved with them. 9 Ab initio studies of the interacting surface-molecule have been applied by some investigators in the fi eld of heterogeneous catalysis.…”

Section: Introductionmentioning

confidence: 99%

A Simple and Fast Method for Comparison of Corrosion Inhibition Powers between Pairs of Pyridine Derivative Molecules

2005

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Ab initio quantum chemical calculations at the density functional theory (DFT) level were performed on eight pyridine derivative molecules as corrosion inhibitors for iron in an acidic solution. In this regard, the geometry of the molecules were optimized using the B3LYP/6-31G** method fi rst, and then interactions of these optimized structures with the iron atom were explored using the B3LYP/LANL1MB method. Two modes of adsorption were considered, i.e., planar adsorption (P) via the pyridine ring and vertical adsorption (V) through a nitrogen atom. The interaction energy was minimized through the variation of the inhibitor molecule-iron atom distance. These minimum energy values, along with the values of induced charge on the iron atom, were used to compare the inhibition power of various pairs of pyridine derivatives under consideration. Compared with the experimental data, the P orientation seems to be more satisfactory, if the minimum energy values are considered alone. However, the V orientation is in accordance with the experiment, if the induced charge on iron is considered. This is attributed to the effect of the induced charge on reducing the original surface charge of iron. It may be concluded that the P orientation is more favorable at low coverage and the V orientation at high coverage because of the excessive diminishing of the charge on the iron surface and area releasing through the P → V reorientation.

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On the use of quantum chemical methods as an additional tool in studying corrosion inhibitor substances

Cited by 27 publications

References 20 publications

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

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

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

A Simple and Fast Method for Comparison of Corrosion Inhibition Powers between Pairs of Pyridine Derivative Molecules

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