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Year 2018, Volume: 2 Issue: 1, 12 - 22, 15.06.2018

Abstract

References

  • [1] Obot I.B., Macdonalda D.D., Gasema Z. M., Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview, Corrosion Science, 99 (2015) 1-30
  • [2] Leçe H. D., Emregül K. C., Atakol O., Difference in the inhibitive effect of some Schiff base compounds containing oxygen, nitrogen and sulfur donors, Corrosion Science, 50 (2015) 1460-1468
  • [3] Kaya S., Banerjee P., Saha S. K., Tüzün B., Kaya C., Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches, RSC advances, 6 (2016) 74550-74559
  • [4] Kaya S., Tüzün B., Kaya C., Obot I.B., Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study, Journal of the Taiwan Institute of Chemical Engineers, 58 (2016) 528-535
  • [5] Koopmans T.,Ordering of wave functions and eigen energies to the individual electrons of an atom Physica, 1 (1934) 104-113
  • [6] Pearson R.G.,Pearson, chemical hardness: applications from molecules to solids. Wiley-VCH, Weinheim, Germany (1997)
  • [7] Pearson R.G., Hard and soft acids and bases. J. Am. Chem. Soc. 85 (1963) 3533-3539
  • [8] Yang W., Lee C., Ghosh S.K., Molecular softness as the average of atomic softnesses: companion principle to the geometric mean principle for electronegativity equalization. J. Phys. Chem. 89 (1985) 5412-5414
  • [9] Kaya S., Kaya C., A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity. Comput. Theor. Chem. 1052 (2015) 42-46
  • [10] Safi Z.S., Omar S., Proton affinity and molecular basicity of m- and p-substituted benzamides in gas phase and in solution: a theoretical study. Chem. Phys. Lett. 610-611 (2014) 321-330
  • [11] Chattaraj P.K., Sarkar U., Roy D.R., Electrophilicity index. Chem. Rev. 106 (2006) 2065-2091
  • [12] Kaya S., Kaya C., Guo L., Kandemirli F., Tüzün B., Uğurlu İ., Madkour L.H., Saraçoğlu M., Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron. Journal of Molecular Liquids 219 (2016) 497-504
  • [13] Obot I.B., Kaya S., Kaya C., Tüzün B., Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion. Physica E: Low-dimensional Systems and Nanostructures 80 (2016) 82-90
  • [14] Obot I.B., Kaya S., Kaya C., Tüzün B., Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches, Research on Chemical Intermediates 42 (5), (2016) 4963-4983
  • [15] Tüzün B., Selectivity of Salicylaldoxime and its Derivatives, Journal of New Results in Science 5, (2014) 67-85
  • [16] Kaya S., Guo L., Kaya C., Tüzün B., Obot I.B., Touir R., Islam N., Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron, Journal of the Taiwan Institute of Chemical Engineers, 65 (2016) 522–529
  • [17] Kaya S., Tüzün B., Kaya C., Kaya C., Conceptual Density Functional Theoretical Investigation of the Corrosion Inhibition Efficiencies of Some Molecules Containing Mercapto (-SH) Group. Current Physical Chemistry 7(2) (2017) 147-153
  • [18] Gungor S.A., Sahin I., Gungor Ö., Kariper S.E., Tumer F., Kose M., Pamoic acid esters and their xanthene derivatives: Flourimetric detection of nitroaromatic compounds and non-linear optical properties. Sensors and Actuators B: Chemical 255 (2018) 3344–3354
  • [19] Sarigul M., Kariper S.E., Deveci P., Atabey H., Karakas D., Kurtoglu M., Multi-properties of a new azo-Schiff base and its binuclear copper(II) chelate: Preparation, spectral characterization, electrochemical, potentiometric and modeling studies. Journal of Molecular Structure 1149 (2017) 520-529
  • [20] Sayin K., Karakas D., Kariper S.E., Sayin T.A., Computational study of some fluoroquinolones: Structural, spectral and docking investigations. Journal of Molecular Structure 1156 (2018) 172-181
  • [21] Kariper S.E., Karakas D., Sayin K., Theoretical study on the antitumor properties of Ru(II) complexes containing 2-pyridyl, 2-pyridine-4-carboxylic acid ligands. Journal of Molecular Structure 1149 (2017) 473-486
  • [22] Pearson R.G., Recent advances in the concept of hard and soft acids and bases. J. Chem. Edu. 64 (1987) 561-567
  • [23] Pearson R.G., Absolute electronegativity and hardness: application to inorganic chemistry. Inorg. Chem. 27 (1988) 734-740
  • [24] Pearson R.G., Absolute electronegativity and hardness correlated with molecular orbital theory. Proc. Natl. Acad. Sci. USA, 83 (1986) 8440-8441
  • [25] Dennington RD, Keith TA, Millam CM. GaussView 5.0 Wallingford CT; 2009.
  • [26] Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato H., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnerberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Nega R., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Daprich S., Daniels A.D., Farkas A., Foreaman J.B., Ortiz JV, Cioslowski J, Fox DJ. Gaussian 09, Revision A.1 Gaussian Inc., Wallingford, CT (2009)
  • [27] Sanderson R.T., Chemical Bond and Bond Energy, Academic Press, New York, 1976.
  • [28] Sanderson R.T., Electronegativities in inorganic chemistry:(II) J. Chem. Educ., 1954, 31, 2–7.
  • [29] Pearson R.G., Hard and soft acids and bases, J. Am. Chem. Soc., 1963, 85, 3533–3539.
  • [30] Qianga Y., Zhang S., Yan S, Zou X., Chen S., Three indazole derivatives as corrosion inhibitors of copper in a neutral chloride solution. Corrosion Science 126 (2017) 295–304

Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT

Year 2018, Volume: 2 Issue: 1, 12 - 22, 15.06.2018

Abstract

Corrosion inhibition properties of some indazole
derivatives namely, 4-fluoro-1H-indazole (compound 1), 4-chloro-1H-indazole
(compound 2), 4-bromo-1H-indazole (compound 3), 4-metil-1H-indazole (compound
4), 4-amino-1H-indazole (compound 5), 4-hidroksi-1H-indazole (compound 6) were
investigated by quantum chemical calculations. Al quantum chemical calculations
related to these indazoles at the B3LYP / 6-31G++(d,p) HF / 6-31G++(d,p) methods
were performed. Global reactivity parameters such as EHOMO, ELUMO, HOMO–LUMO
energy gap (∆E), chemical hardness, softness, electronegativity, proton
affinity, electrophilicity and nucleophilicity have been calculated and
discussed. 

References

  • [1] Obot I.B., Macdonalda D.D., Gasema Z. M., Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview, Corrosion Science, 99 (2015) 1-30
  • [2] Leçe H. D., Emregül K. C., Atakol O., Difference in the inhibitive effect of some Schiff base compounds containing oxygen, nitrogen and sulfur donors, Corrosion Science, 50 (2015) 1460-1468
  • [3] Kaya S., Banerjee P., Saha S. K., Tüzün B., Kaya C., Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches, RSC advances, 6 (2016) 74550-74559
  • [4] Kaya S., Tüzün B., Kaya C., Obot I.B., Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study, Journal of the Taiwan Institute of Chemical Engineers, 58 (2016) 528-535
  • [5] Koopmans T.,Ordering of wave functions and eigen energies to the individual electrons of an atom Physica, 1 (1934) 104-113
  • [6] Pearson R.G.,Pearson, chemical hardness: applications from molecules to solids. Wiley-VCH, Weinheim, Germany (1997)
  • [7] Pearson R.G., Hard and soft acids and bases. J. Am. Chem. Soc. 85 (1963) 3533-3539
  • [8] Yang W., Lee C., Ghosh S.K., Molecular softness as the average of atomic softnesses: companion principle to the geometric mean principle for electronegativity equalization. J. Phys. Chem. 89 (1985) 5412-5414
  • [9] Kaya S., Kaya C., A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity. Comput. Theor. Chem. 1052 (2015) 42-46
  • [10] Safi Z.S., Omar S., Proton affinity and molecular basicity of m- and p-substituted benzamides in gas phase and in solution: a theoretical study. Chem. Phys. Lett. 610-611 (2014) 321-330
  • [11] Chattaraj P.K., Sarkar U., Roy D.R., Electrophilicity index. Chem. Rev. 106 (2006) 2065-2091
  • [12] Kaya S., Kaya C., Guo L., Kandemirli F., Tüzün B., Uğurlu İ., Madkour L.H., Saraçoğlu M., Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron. Journal of Molecular Liquids 219 (2016) 497-504
  • [13] Obot I.B., Kaya S., Kaya C., Tüzün B., Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion. Physica E: Low-dimensional Systems and Nanostructures 80 (2016) 82-90
  • [14] Obot I.B., Kaya S., Kaya C., Tüzün B., Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches, Research on Chemical Intermediates 42 (5), (2016) 4963-4983
  • [15] Tüzün B., Selectivity of Salicylaldoxime and its Derivatives, Journal of New Results in Science 5, (2014) 67-85
  • [16] Kaya S., Guo L., Kaya C., Tüzün B., Obot I.B., Touir R., Islam N., Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron, Journal of the Taiwan Institute of Chemical Engineers, 65 (2016) 522–529
  • [17] Kaya S., Tüzün B., Kaya C., Kaya C., Conceptual Density Functional Theoretical Investigation of the Corrosion Inhibition Efficiencies of Some Molecules Containing Mercapto (-SH) Group. Current Physical Chemistry 7(2) (2017) 147-153
  • [18] Gungor S.A., Sahin I., Gungor Ö., Kariper S.E., Tumer F., Kose M., Pamoic acid esters and their xanthene derivatives: Flourimetric detection of nitroaromatic compounds and non-linear optical properties. Sensors and Actuators B: Chemical 255 (2018) 3344–3354
  • [19] Sarigul M., Kariper S.E., Deveci P., Atabey H., Karakas D., Kurtoglu M., Multi-properties of a new azo-Schiff base and its binuclear copper(II) chelate: Preparation, spectral characterization, electrochemical, potentiometric and modeling studies. Journal of Molecular Structure 1149 (2017) 520-529
  • [20] Sayin K., Karakas D., Kariper S.E., Sayin T.A., Computational study of some fluoroquinolones: Structural, spectral and docking investigations. Journal of Molecular Structure 1156 (2018) 172-181
  • [21] Kariper S.E., Karakas D., Sayin K., Theoretical study on the antitumor properties of Ru(II) complexes containing 2-pyridyl, 2-pyridine-4-carboxylic acid ligands. Journal of Molecular Structure 1149 (2017) 473-486
  • [22] Pearson R.G., Recent advances in the concept of hard and soft acids and bases. J. Chem. Edu. 64 (1987) 561-567
  • [23] Pearson R.G., Absolute electronegativity and hardness: application to inorganic chemistry. Inorg. Chem. 27 (1988) 734-740
  • [24] Pearson R.G., Absolute electronegativity and hardness correlated with molecular orbital theory. Proc. Natl. Acad. Sci. USA, 83 (1986) 8440-8441
  • [25] Dennington RD, Keith TA, Millam CM. GaussView 5.0 Wallingford CT; 2009.
  • [26] Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato H., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnerberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Nega R., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Daprich S., Daniels A.D., Farkas A., Foreaman J.B., Ortiz JV, Cioslowski J, Fox DJ. Gaussian 09, Revision A.1 Gaussian Inc., Wallingford, CT (2009)
  • [27] Sanderson R.T., Chemical Bond and Bond Energy, Academic Press, New York, 1976.
  • [28] Sanderson R.T., Electronegativities in inorganic chemistry:(II) J. Chem. Educ., 1954, 31, 2–7.
  • [29] Pearson R.G., Hard and soft acids and bases, J. Am. Chem. Soc., 1963, 85, 3533–3539.
  • [30] Qianga Y., Zhang S., Yan S, Zou X., Chen S., Three indazole derivatives as corrosion inhibitors of copper in a neutral chloride solution. Corrosion Science 126 (2017) 295–304
There are 30 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Article
Authors

Burak Tüzün

Publication Date June 15, 2018
Submission Date December 13, 2017
Published in Issue Year 2018 Volume: 2 Issue: 1

Cite

APA Tüzün, B. (2018). Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT. Turkish Computational and Theoretical Chemistry, 2(1), 12-22.
AMA Tüzün B. Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT. Turkish Comp Theo Chem (TC&TC). June 2018;2(1):12-22.
Chicago Tüzün, Burak. “Theoretical Evaluation of Six Indazole Derivatives As Corrosion Inhibitors Based on DFT”. Turkish Computational and Theoretical Chemistry 2, no. 1 (June 2018): 12-22.
EndNote Tüzün B (June 1, 2018) Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT. Turkish Computational and Theoretical Chemistry 2 1 12–22.
IEEE B. Tüzün, “Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT”, Turkish Comp Theo Chem (TC&TC), vol. 2, no. 1, pp. 12–22, 2018.
ISNAD Tüzün, Burak. “Theoretical Evaluation of Six Indazole Derivatives As Corrosion Inhibitors Based on DFT”. Turkish Computational and Theoretical Chemistry 2/1 (June 2018), 12-22.
JAMA Tüzün B. Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT. Turkish Comp Theo Chem (TC&TC). 2018;2:12–22.
MLA Tüzün, Burak. “Theoretical Evaluation of Six Indazole Derivatives As Corrosion Inhibitors Based on DFT”. Turkish Computational and Theoretical Chemistry, vol. 2, no. 1, 2018, pp. 12-22.
Vancouver Tüzün B. Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT. Turkish Comp Theo Chem (TC&TC). 2018;2(1):12-2.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)