Coordination studies of 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine towards Cu cation. X-ray studies,spectroscopic characterization and DFT calculations |
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| Authors: | B Machura A Świtlicka R Kruszynski J Mroziński J Kłak J Kusz |
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| Institution: | 1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna Street, 40-006 Katowice, Poland;2. Department of X-ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Lodz University of Technology, 116 ?eromski Street, 90-924 ?ód?, Poland;3. Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14 Street, 50-383 Wroc?aw, Poland;4. Institute of Physics, University of Silesia, 4th Uniwersytecka Street, 40-006 Katowice, Poland |
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| Abstract: | The reactions of 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine with CuCl2 · 2H2O, Cu(NO3)2 · 3H2O and CuSO4 · 5H2O have been examined, and four CuCl2(dppt)] (1), CuCl2(dppt)2] · 2MeOH (2), Cu(dppt)2(H2O)2](NO3)2 (3) and Cu(SO4)(dppt)(H2O)]n · nH2O (4) complexes have been obtained. All the complexes have been structurally and spectroscopically characterized, and compound 4 has been additionally studied by magnetic measurements. The electronic structure of 1 has been calculated with the density functional theory (DFT) method, and the time-dependent DFT calculations have been employed to calculate the electronic spectrum of 1. |
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| Keywords: | Copper complexes 5 6-Diphenyl-3-(2-pyridyl)-1 2 4-triazine X-ray and electronic structure DFT calculations |
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