THEORETICAL MODELING OF IMINOISATIN DERIVATIVES AS CORROSION INHIBITORS OF STEEL IN ACID SOLUTION
Abstract
The effect of two iminoisatin derivatives [1-morpholinomethyl-3(1-N-dithiooxamide) iminoisatin (molecule 1)] and 1-diphenylaminomethyl-3(1-N-dithiooxamide) iminoisatin (molecule 2) on corrosion inhibition were theoretically investigated using quantum mechanical method. Their electronic parameters and quantum chemical descriptors that predict their adsorption and hence their inhibition efficiency were estimated using the DFT//B3LYP/6-31G (d) method. The results established a relationship between the quantum descriptors and corrosion inhibition efficiency, and also confirmed molecule 2 to be a better corrosion inhibitor and provide a guide to the synthesis of more efficient organic corrosion inhibitors.
References
E.E. Stansbury and R.A. Buchanan (2000), Fundamentals of electrochemical corrosion. Ohio: ASM International, ISBN 0-87170-676-8, 2000.39.
NESTOR, P. (2004) Electrochemistry and corrosion science.Boston: Kluwer Academic Publisher, ISBN 1-4020-7860, 2004.
Raja, P. B., Qureshi, A. K., Abdul Rahim, A., Osman, H. and Awang, K. (2013). Neolamarckia cadamba alkaloids as eco-friendly corrosion inhibitors for mild steel in 1M HCl media. Corrosion Science, 69: 292 – 301.
6. Kamal, N. K. M., Fadzil, A. H., Kassim, K., Rashid, S. H. and Mastuli, M. S. (2014). Synthesis, characterization and corrosion inhibition studies of o,m,p-decanoyl thiourea derivatives on mild steel in 0.1 M H2SO4 solutions. Malaysian Journal of Analytical Sciences, 18 (1):21 – 27.
Mahendra Yadav, Usha Sharma and Premanand Yadav (2013) Corrosion inhibitive properties of some new isatin derivatives on corrosion of N80 steel in 15% HCl International Journal of Industrial Chemistry, 4:6]
B.T. Ogunyemi, D.F. Latona and I.A. Adejoro (2020), Molecular modeling and quantitative structure–property relationships (QSPRs) of purine derivatives as corrosion inhibitor in acid medium, Scientific African 8, e00336
M.A. Quraishi, H.K. Sharma, (2002) 4-Amino-3-butyl-5-mercapto-1,2,4-triazole: effect of cefazolin on the corrosion of mild steel in HCL, Chem. Phys. 78, 18.
Zhao, H., Zhang, X., Ji, L., Hu, H. and Li, Q. (2014). Quantitative structure–activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design. Corrosion Science, 83: 261 – 271.
9. Zhang, J., Liu, J., Yu, W., Yan, Y., You, L. and Liu, L. (2010). Molecular modeling of the inhibition mechanism of 1-(2-aminoethyl)-2-alkyl-imidazoline, Corrosion Science, 52 (6): 2059 – 2065.
Babatunde Temitope Ogunyemi, Dayo F. Latona, Ajibade Isaiah Adejoro, Abraham A. Ayinde, (2020) Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory, Adv. J. Chem. A, 3(4), 485–492.
A.D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38 (6) (1988) 3098–3100.
C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B 37 (2) (1988) 785–789.
R.G. Pearson, Absolute electronegativity and hardness: application to inorganic chemistry, Inorg. Chem. 27 (4) (1988) 734–740.
R.G. Parr, R.G. Pearson, Absolute hardness: companion parameter to absolute electronegativity, J. Am. Chem. Soc. 105 (26) (1983) 7512–7516.
R.G. Parr, L.V. Szentpaly, S. Liu, Electrophilicity index, J. Am. Chem. Soc. 121 (9) (1999) 1922–1924.
P. Udhayakala, T.V. Rajendiran, S. Gunasekaran, Quantum chemical studies on the efficiencies of vinyl imidazole derivatives as corrosion inhibitors for mild steel, J. Adv. Sci. Res. 3 (2) (2012) 71–77.
E.E. Ebenso, D.A. Isabirye, N.O. Eddy, Int. J. Mol. Sci., 2010, 11, 2473–2498.
M.A. Quraishi, A. Singh, V.K. Singh, D.K. Yadav, A.K. Singh, Mater. Chem. Phys., 2010, 122, 114– 122.
Copyright (c) 2020 FUDMA JOURNAL OF SCIENCES
This work is licensed under a Creative Commons Attribution 4.0 International License.
FUDMA Journal of Sciences
