Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [ReOCl2(8-Sqn)(OPPh3)] |
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| Authors: | B. Machura A. Świtlicka M. Wolff J. Kusz |
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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, 4th Uniwersytecka St., 40-006 Katowice, Poland |
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| Abstract: | The reaction of [ReOCl3(PPh3)2] with 8-quinolinethiol (8-HSqn) has been examined, and the [ReOCl2(8-Sqn)(OPPh3)] complex has been obtained. It was characterized by IR, UV–Vis spectroscopy and single crystal X-ray analysis. The nature of the frontier orbitals and the electronic transitions involved in the absorption spectrum have been studied by means of the density functional and time-dependent density functional methods. |
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| Keywords: | Rhenium oxo complexes 8-Quinolinethiol X-ray Electronic structure DFT and TDDFT calculations NBO analysis |
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