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Dergiler / Journal of Physical Chemistry and Functional Materials / 2026 / Volume: 2 Issue: 1

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

Hunar Anwar
Sayfa
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Yayın Tarihi
2019-07-19
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Finally, we have compared all our result with the data available in the literature.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:In this study, we investigate both hatree-fock and density functional theory of platinum complexes in detail.
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Temel Bulgular & Veri: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 .
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Sonuç & Katkı:Finally, we have compared all our result with the data available in the literature.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Hartree-Fock · Density Functional Theory · platinum(II)complex

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.

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Bu Makaleye Atıf Yap

Anwar, H. (2019). INVESTIGATION OF HARTREE-FOCK AND DENSITY FUNCTIONAL THEORY OF PLATINUM COMPLEXES. Journal of Physical Chemistry and Functional Materials, Volume: 2 Issue: 1. https://ajindex.com/articles/1511545

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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.