Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Abstract

The inhibition properties of compounds have been correlated with frontier orbital energy of highest occupied molecular orbital energy (E_HOMO), lowest unoccupied molecular orbital energy (E_LUMO), and energy gap (ΔE_LUMO–HOMO).  There is a good correlation between the speed of corrosion and E_HOMO that is often associated with the electron donating ability of the molecule. The literature shows that the adsorption of the molecule on the metal surface can occur on the basis of donor–acceptor interactions between the lone pairs on hetero atoms or π electrons of the molecule and the empty d orbital of the metal atom. In the present work, pyrimidine derivatives have been investigated as corrosion inhibitors for iron using density functional theory. 

Keywords

• Pyrimidine,Corrosion,Quantum chemical calculation

References

1. Elmors, M.A., Hassanein, A.M. (1999) Corrosion inhibition of copper by heterocyclic compounds. Corrosion Science 41(12), 2337. Ikpi, M. E., Okonkwo, B. O. (2017) Electrochemical investigation on the corrosion of API 5L X52 carbon steel in simulated soil solutions. Journal of Materials and Environmental Sciences, 8(11), 3809. Lagrenée, M., Mernari, B., Bouanis, M., Traisnel, M., Bentiss, F. (2002) 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. Corrosion Science, 44(3), 573. Khalil, N., (2003) Quantum chemical approach of corrosion inhibition. Electrochimica Acta, 48(18), 2635. Caliskan, N., Akbas, E., (2012) Corrosion inhibition of austenitic stainless steel by some pyrimidine compounds in hydrochloric acid. Materials and Corrosion, 63( 3), 231. Karzazi, Y., Belghiti, M. E. A., Dafali, A., Hammouti, B. (2014) A theoretical investigation on the corrosion inhibition of mild steel by piperidine derivatives in hydrochloric acid solution. Journal of Chemical and Pharmaceutical Research, 6(4), 689. Ramírez-Ramírez, J.Z., Rubicelia Vargas, R., Garza, J., Gázquez, J.L. (2010) Simple Charge-Transfer Model for Metallic Complexes. The Journal of Physical Chemistry A, 114(30), 7945. Fatima, I., Farhana, Y., Nida, T., Muhammad Saeed, J., Abdul, S., Saba, T., Tahira, B., Basit, N., Farzana Latif, A., Muhammad Iqbal, C., Umer, R., (2018) Design, synthesis, in-vitro thymidine phosphorylase inhibition, in-vivo antiangiogenic and in-silico studies of C-6 substituted dihydropyrimidines, Bioorganic Chemistry 80, 99-111. Becke, A.D. (1993) A new mixing of Hartree–Fock and local density‐functional theories. The Journal of Chemical Physics, 98, 1372. Lee, C., Yang, W., Parr, R.G. (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 37(2), 785. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, 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., Jr., 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., Rega, N., Millam, N.J., 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., Dapprich, S., Daniels, A.D., Farkas, Ö., Foresman, J.B., Ortiz, J.V., Cioslowski, J., Fox, D.J. Gaussian, Inc., Wallingford CT, 2009. Young, D.C. (2001) A practical guide for applying techniques to realworld problems in Computational Chemistry (New York: JohnWiley & Sons Inc.) p. 630.