Theoretical studies on the efficiencies of some thio compounds as corrosion inhibitors of mild steel in HCl using PM6
DOI:
https://doi.org/10.58916/jhas.v7i6.584الكلمات المفتاحية:
الانجليزيةالملخص
Quantum chemical calculations were performed on 19 thio compounds using semi-empirical method PM6 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO – HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (∆N) were calculated and discussed.
التنزيلات
المراجع
R. M. Issa, M. K. Awad, F. M. Atlam, Quantum Chemical Studies on the Inhibition of Corrosion of Copper Surface by Substituted Uracils. Appl. Surf. Sci. 255 (2008) 2433.
A. Y. Musa, A. Mohamad, A. H. Kadhum, M. S. Takriff, W. Ahmoda, Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid, J. Ind. Eng. Chem. 18 (2012) 551.
J. Fang, J. Li, Quantum chemistry study on the relationship between molecular structure and corrosion inhibition efficiency of amides, J. Mol. Struct. (THEOCHEM) 593 (2002) 179.
M. Ajmal, A.S. Mideen, M.A. Quaraishi, 2-hydrazino-6-methyl-benzothiazole as an effective inhibitor for the corrosion of mild steel in acidic solutions, Corros. Sci. 36 (1994) 79.
M. Elayyachy, A. El Idrissi, B. Hammouti, New thio-compounds as corrosion inhibitor for steel in 1 M HCl, Corros. Sci. 48 (2006) 2470.
S.M.A. Hosseini, A. Azimi: The inhibition of mild steel corrosion in acidic medium by 1-methyl-3-pyridin-2-yl-thiourea, Corros. Sci. 51 (2009) 728
A.Y. Musa, A.H. Kadhum, A. Mohamad, M.S. Takriff, A. Daud, S.K. Kamarudin, On the inhibition of mild steel corrosion by 4-amino-5-phenyl-4H-1, 2, 4-trizole-3-thiol, Corros. Sci. 52 (2010) 526.
B. Joseph, S. John, A. Joseph, B. Narayana, Imidazolidine-2-thione as corrosion inhibitor for mild steel in hydrochloric acid, Ind. J. Chem. Technol. 17 (2010) 366.
S.G. Zhang, W. Lei, M.Z. Xia, F.Y. Wang, QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index, J. Mol. Struct. (THEOCHEM) 732 (2005) 173.
G. Bereket, C. Öğretir, Ç. Özşahin: Quantum chemical studies on the inhibition efficiencies of some piperazine derivatives for the corrosion of steel in acidic medium, J. Mol. Struct. (THEOCHEM) 578 (2002) 79.
Chakrabarti A. Quantum-chemical study of the corrosion inhibition of mild steel in 6 % (wt/wt) HCl by means of cyanoguanidine derivatives. Br. Corros. J., 19 (1984) 124
F. B. Growcock. Inhibition of steel corrosion in HCl by derivatives of cinnamaldehyde. Part I. Corrosion inhibition model. Corrosion, 45 (1989) 1003.
Yan, Y., Weihua W. Li, L. Cai, B. Hou. Electrochemical and quantum chemical study of purines as corrosion inhibitors for mild steel in 1M HCl solution. Electrochimica Acta, 53 (2008) 5953.
Ahmed Y. Musa, A. A. H. Kadhum, A. B. Mohamad, M. S. Takriff, A. R. Daud, S. K. Kamarudin. Adsorption isotherm mechanism of amino organic compounds as mild steel corrosion inhibitors by electrochemical measurement method. Jour. of Centr.Sou.Univer.of Techn., 17 (2010) 34.
Saliyan, R., A. V. Adhikari. Inhibition of corrosion of mild steel in acid media by N′-benzylidene-3-(quinolin-4-ylthio)propanohydrazide. Bull. of Mater. Scie. 31 (2008) 699.
Saliyan, R., A. V. Adhikari. Corrosion inhibition of mild steel in acid media by quinolinyl thiopropano hydrazone Ind. Jour. of Chem. Techn. 16 (2009) 162.
Ying, Y., L. Wei-hua, X. Shao-hua, H. Bao-rong. Corrosion inhibition of mild steel by novel heteroerocyclic compound in 1 mol/L HCI solution. Corros. Scie. and Protec. Techn., 19 (2007) 414.
R. Saliyan, A. V. Adhikari. N’-[4-(diethylamino)benzylidine]-3-{[8-(trifluoromethyl)quinolin-4-yl]thio}propano hydrazide) as an effective inhibitor of mild steel corrosion in acid media. Mater. Chem.y and Phys. 115 (2009)618
Saliyan, R,. A. V. Adhikari. Quinolin-5-ylmethylene-3-{[8-(trifluoromethyl)quinolin-4-yl]thio}
propanohydrazide as an effective inhibitor of mild steel corrosion in HCl solution. Corros.Scie. 50 (2008) 55.
Lagrenee, M., B. Mernari, M. Bouanis, M. Traisnel, F. Bentiss. Study of the mechanism and inhibiting efficiency of 3,5-bis(4-methylthiophenyl)-4H-1,2,4-triazole on mild steel corrosion in acidic media. Corros. Scie. 44 (2002) 573.
Ashish K., M. Quraishi. Investigation of adsorption of isoniazid derivatives at mild steel/hydrochloric acid interface: Electrochemical and weight loss methods. Mater. Chem. and Phys. 123 (2010) 666.
Stoyanova, A. E., E. I. Sokolova, S. N. Raicheva. The inhibition of mild steel corrosion in 1 M HCL in the presence of linear and cyclic thiocarbamides—Effect of concentration and temperature of the corrosion medium on their protective action. Corros. Scie. 39 (1997) 1595.
W. Ahmoda, QSAR for Series of Thio Compounds as Corrosion Inhibitors in 1M HCL, IJSETR, 7 (2018) 1971.
التنزيلات
منشور
إصدار
القسم
كيفية الاقتباس
