Coordination studies of 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine towards Cu2+ cation. X-ray studies, spectroscopic characterization and DFT calculations

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.

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 measurement. 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.Figure optionsDownload as PowerPoint slide