Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [Re(CO)3L2Cl] (L = 1,2,4-triazolo-[1,5-a]pyrimidine) |
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| Authors: | B. Machura M. Jaworska P. Lodowski J. Kusz R. Kruszynski Z. Mazurak |
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| Affiliation: | 1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;2. Department of Theoretical Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;3. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland;4. 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;5. Polish Academy of Sciences, Centre of Polymer Chemistry, M. Sklodowskiej-Curie 34, Zabrze 41-819, Poland |
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| Abstract: | The paper presents a combined experimental and computational study of novel tricarbonyl complex – fac-[Re(CO)3(tp)2Cl] (tp = 1,2,4-triazolo-[1,5-a]pyrimidine). The compound has been characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The absorption and emission spectra of the complex have been discussed on the basis of DFT and time-dependent (TD)DFT calculations. |
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| Keywords: | Rhenium(I) carbonyl complexes 1,2,4-Triazolo-[1,5-a]pyrimidine X-ray structure Absorption and emission spectra DFT and TDDFT calculations |
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