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Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [ReOCl2(8-Sqn)(OPPh3)]

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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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Acknowledgments

The GAUSSIAN-03 calculations were carried out in the Wrocław Centre for Networking and Supercomputing, WCSS, Wrocław, Poland, http://www.wcss.wroc.pl, under calculational Grant No. 51/96.

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Authors and Affiliations

  1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland

    B. Machura, A. Świtlicka & M. Wolff

  2. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006, Katowice, Poland

    J. Kusz

Authors
  1. B. Machura
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  2. A. Świtlicka
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  3. M. Wolff
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  4. J. Kusz
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Correspondence to B. Machura.

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Machura, B., Świtlicka, A., Wolff, M. et al. Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [ReOCl2(8-Sqn)(OPPh3)]. Struct Chem 20, 911–918 (2009). https://doi.org/10.1007/s11224-009-9491-3

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  • DOI: https://doi.org/10.1007/s11224-009-9491-3

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