Synthesis,spectroscopic characterization,X-ray structure and DFT calculations of copper(II) complex with 2-(2-pyridyl)benzimidazole |
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| Authors: | B. Machura A. Świtlicka M. Wolff J. Kusz R. Kruszynski |
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| Affiliation: | 1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;2. Institute of Physics, University of Silesia, 4[th] Uniwersytecka St., 40-006 Katowice, Poland;3. Department of X-ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Lodz University of Technology, 116 ?eromski St., 90-924 ?ód?, Poland |
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| Abstract: | The reaction of copper(II) nitrate trihydrate and 2-(2-pyridyl)benzimidazole (pybzim) leads to [Cu(pybzim)2(NO3)](NO3). The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu(pybzim)2(NO3)]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet–doublet electronic transitions of [Cu(pybzim)2(NO3)]+ 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) 2-(2-Pyridyl)benzimidazole X-ray structure DFT calculations |
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