Investigation of Electronic Properties of Substituted Pyrimidine Derivatives with Density Functional Theory

Abstract

Quantum chemical calculations are widely used in the reactivity of organic compounds. The configuration in the methodology reached a point where the reasonably predicted properties could be obtained from the density functional theory (DFT) calculations. The geometry and molecular orbitals of organic compounds are characterized by their activities. The electronic properties of the compounds are related to the frontier orbital energy of highest occupied molecular orbital energy (E_HOMO), lowest unoccupied molecular orbital energy (E_LUMO), and energy gap (ΔE _{LUMO -HOMO}). In this study, compounds of pyrimidine have been researched the electronic properties using density functional theory.

Keywords

• Pyrimidine compounds,DFT,HOMO,LUMO

References

1. Addepalli, Y., Yang, X., Zhou, M., Reddy, D. P., Zhang, S.L., Wang, Z., He, Y. (2018). Synthesis and anticancer activity evaluation of novel azacalix[2]arene[2]pyrimidines. Eur. J. Med. Chem., 151, 214-225. Becke, A.D. (1993) A new mixing of Hartree–Fock and local density‐functional theories. The Journal of Chemical Physics, 98, 1372. Cinar, M., Coruh, A., Karabacak, M. (2011). FT-IR, UV–vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: A combined experimental and theoretical analysis Spectrochim. Acta A, 83, 561–569. 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. (2009). Gaussian, Inc., Wallingford CT. Gokhale, N., Dalimba, U., Kumsi, M. (2017). Facile synthesis of indole-pyrimidine hybrids and evaluation of their anticancer and antimicrobial activity J. Saudı Chem. Soc., 21, 761-775. Kanmazalp, S.D. (2017). nvestigation of Theoretical Calculations of 2-(1-Phenylethylideneamino)guanidine Compound: NBO, NLO, HOMO-LUMO and MEP Analysis by DFT Method. Karaelmas Science and Engineering Journal, 7(2), 491-496. 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. 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. Ravikumar, C., Joe, I.H., Jayakumar, V.S. (2008). Charge transfer interactions and nonlinear optical properties of push–pull chromophore benzaldehyde phenylhydrazone: A vibrational approach. Chem. Phys. Lett., 460, 552–558. Shukla, V.K., Al-Abdullah, E.S., El-Emam, A.A., Sachan, A.K., Pathak, S.K., Kumar, A., Prasad, O., Bishnoi, A., Sinha, L. (2014). Spectroscopic (FT-IR, FT-Raman, and UV–visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole. Spectrochim. Acta A, 133, 626–638. Taslimi, P., Sujayev, A., Turkan, F., Garibov, E., Huyut, Z., Farzaliyev, V., Mamedova, S., Gulçin, İ. (2018). Synthesis and investigation of the conversion reactions of pyrimidine-thiones with nucleophilic reagent and evaluation of their acetylcholinesterase, carbonic anhydrase inhibition, and antioxidant activities. Journal of Biochemical and Molecular Toxicology, 32(2), 1-12.