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

Year 2019, Volume: 2 Issue: 1, 40 - 42, 19.07.2019

Hunar Anwar

Abstract

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

References

• [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.