INVESTIGATION OF HARTREE-FOCK AND DENSITY FUNCTIONAL THEORY OF PLATINUM COMPLEXES

ISSN: 2651-3080
Yayın Aralığı: Yılda 2 Sayı
Başlangıç: 2018
Yayıncı: Niyazi BULUT

In this study, we investigate both hatree-fock and density functional theory of platinum complexes in detail. Hence, before quantum mechanical calculations were optimized using various methods and basis sets. For appropriate calculation level, according to the correlation between the calculated and experimental, we found out at M062X / CEP-31G for our platinum(II)complex. Finally, we have compared all our result with the data available in the literature.

Keywords:

Hartree-Fock, Density Functional Theory platinum(II)complex,

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[1] Krylova, L., Kovtunova, L., and Romanenko, G., 2008. Pt (II) and Pd (II) Complexes with β-Alanine, Bioinorganic chemistry and applications, 2008.[2] Vezzu, D.A., Lu, Q., Chen, Y.-H., and Huo, S., 2014. Cytotoxicity of cyclometalated platinum complexes based on tridentate NCN and CNN-coordinating ligands: Remarkable coordination dependence, Journal of inorganic biochemistry, 134, 49-56.[3] Ajeel, F.N., Khudhair, A.M., and Mohammed, A.A., 2015. Density functional theory investigation of the physical properties of dicyano pyridazine molecules, International Journal of Science and Research, 4(4), 2334-2339.[4] Chermette, H., 1999. Chemical reactivity indexes in density functional theory, Journal of Computational Chemistry, 20(1), 129-154.[5] Sherrill, C.D., 2000. An introduction to Hartree-Fock molecular orbital theory, School of Chemistry and Biochemistry Georgia Institute of Technology.[6] Hantsch, F.C., 2012. The Hartree-Fock equations in quantum mechanics.[7] Iwakiri, A., Konno, Y., and Shinozaki, K., 2019. Determination of excimer emission quantum yield of Pt (dpb) Cl (dpbH= 1, 3-di (2-pyridyl) benzene and its analogues in solution, Journal of Luminescence, 207, 482-490.