QUANTUM CHEMICAL STUDY OF COMPLEXES OF 1,3,5-TRIS-(β-OXYETHYL) HEXAHYDRO-S-TRIAZINE WITH Cu(II) CATION
DOI:
https://doi.org/10.51699/cajmns.v4i6.2071Keywords:
supramolecular, chelate complex, quantum chemical calculation, DFT, Monti-Carlo algorithm, Hirschfeld surface analysis.Abstract
Quantum chemical calculations were carried out for the most stable conformational structure of the supramolecular chelate complex formed by the Cu2+ cation and 1,3,5-tris-(β-hydroxyethyl)hexahydro-s-triazine [L-ligand]. Calculation of the charge density distribution in a molecule from the optimized structure of organometallic complexes is based on semi-empirical (PM3), electrostatic potential, reactivity descriptors, stable energy values, density functional theory (DFT), Monti Carlo algorithm and the B3LYP/6-31G* basic set * considered supporting Plamini. Values for the HUMO and LUMO levels were obtained to facilitate access to molecular orbital energy calculations. Hirschfeld surface analysis was also performed to study the intermolecular interactions in the supramolecular complex formed by the Cu2+ cation and 1,3,5-tris-(β-hydroxyethyl)hexahydro-S-triazine.
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Saghatforoush L. et al. Mononuclear, tetranuclear and polymeric cadmium (II) complexes with the 3, 6-bis (2-pyridyl)-1, 2, 4, 5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies //Polyhedron. – 2016. – V. 119. – P. 160-174.
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Shao D. et al. Field-Induced Single-Ion Magnet Behaviour in Two New Cobalt (II) Coordination Polymers with 2, 4, 6-Tris (4-pyridyl)-1, 3, 5-triazine //Inorganics. – 2017. – V. 5. – №. 4. – P. 90.
Dubler, E.; Gyr, E. New metal complexes of the antitumor drug 6-mercaptopurine. Syntheses and X-ray structural characterizations of dichloro(6-mercaptopurinium)copper(I), dichlorotetrakis(6-mercaptopurine)cadmium(II), and bis(6-mercaptopurinato)cadmium(II) dehydrate. Inorg. Chem. 1988, 27, 1466–1473.
Fathalla E. M. et al. Supramolecular Structure and Antimicrobial Activity of Ni (II) Complexes with s-Triazine/Hydrazine Type Ligand //Inorganics. – 2023. – V. 11. – №. 6. – P. 253.
Uzokov J. R., Mukhamadiev N. K. Sorption characteristics of the mesoporous sorbents based on tetraethoxysilane and titanium oxide //European Journal of Molecular & Clinical Medicine. – 2020. – Т. 7. – №. 07. – С. 656-660.
Diyarov A. A. Mukhamadiev, N. Q., & Uzokov, J. Synthesis of mesoporous sorbents on the basis of Al2O3 and their textural characteristics //Central Asian Journal of Medical and Natural Science. – 2022. – Т. 3. – №. 3. – С. 511-518
Saghatforoush L. et al. Mononuclear, tetranuclear and polymeric cadmium (II) complexes with the 3, 6-bis (2-pyridyl)-1, 2, 4, 5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies //Polyhedron. – 2016. – V. 119. – P. 160-174.
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Medlycott E. A., Udachin K. A., Hanan G. S. Non-covalent polymerisation in the solid state: halogen–halogen vs. methyl–methyl interactions in the complexes of 2, 4-di (2-pyridyl)-1, 3, 5-triazine ligands //Dalton Transactions. – 2021. – №. 4. – P. 430-438.
Arzimurodova X. Ismatov, D. M., Uzokov, J. R., Mukhamadiyev, A. N., Mukhamadiev, N. Q., & Fattoyeva, N. H.Quantum chemical evaluation of complex formation of Co (II) ions with quercetin molecule //Central Asian Journal of Medical and Natural Science. – 2022. – Т. 3. – №. 3. – С. 338-344.
Uzokov J. R., Mukhamadiev N. K. Sorption characteristics of mesoporous composite SiO2· TiO2 //Central Asian Journal of Medical and Natural Science. – 2021. – Т. 2. – №. 5. – С. 494-498.
Uzokov J. R., Mukhamadiev N. K. Sorption characteristics of mesoporous composite SiO2· TiO2 //Central Asian Journal of Medical and Natural Science. – 2021. – Т. 2. – №. 5. – С. 494-498.
Usmonova H., Uzokov, J. R., Mukhamadiev, N. Q.,Study of structural and electronic properties of (ZnO) n (n= 10÷ 30) nanoclusters using quantum chemical methods //Central Asian Journal of Medical and Natural Science. – 2022. – Т. 3. – №. 6. – С. 428-434.
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Published
2023-11-17
How to Cite
Khodjayorova G.R, Uzokov Zh.R., & Mukhamadiev N.K. (2023). QUANTUM CHEMICAL STUDY OF COMPLEXES OF 1,3,5-TRIS-(β-OXYETHYL) HEXAHYDRO-S-TRIAZINE WITH Cu(II) CATION. Central Asian Journal of Medical and Natural Science, 4(6), 491–500. https://doi.org/10.51699/cajmns.v4i6.2071
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