Synthesis,spectroscopic characterization,X-ray structure and DFT calculations of five-coordinated chlorocopper(II) complex with bis(3,5-dimethylpyrazol-1-yl)methane |
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| Authors: | B. Machura A. Świtlicka R. Kruszynski J. Kusz R. Penczek |
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| Affiliation: | 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. Institute of Physics, University of Silesia, 4th Uniwersytecka Street, 40-006 Katowice, Poland;4. Department of Inorganic and Coordination Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna Street, 40-006 Katowice, Poland |
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| Abstract: | The reaction of copper dichloride dihydrate and bis(3,5-dimethylpyrazol-1-yl)methane affords [Cu{H2C(3,5-Me2pz)2}2Cl]Cl · 3H2O. The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu{H2C(3,5-Me2pz)2}2Cl]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet–doublet electronic transitions of [Cu{H2C(3,5-Me2pz)2}2Cl]+ have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis. |
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| Keywords: | Copper(II) Bis(3,5-dimethylpyrazol-1-yl)methane X-ray structure DFT calculations |
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