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Volume 68, Issue 5

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Synthesis of [Re2Cl4(O)2(µ-O)(3,5-lut)4] and investigation of its structure via X-ray and spectroscopic measurements and DFT calculations

Sławomir Michalik
  • Department of Chemistry of Materials and Technology, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland
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/ Jan Małecki
  • Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland
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/ Natalia Młynarczyk
  • Department of Chemistry of Materials and Technology, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland
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Published Online: 2014-01-28 | DOI: https://doi.org/10.2478/s11696-013-0493-7

Abstract

A combined experimental and computational study of the dinuclear rhenium(V) complex containing (ReO)2(µ-O) core is presented in this article. The solid-state [Re2Cl4(O)2(µ-O)(3,5-lut)4] (3,5-lut = 3,5-dimethylpyridine) complex was characterised structurally (by single crystal X-ray diffraction) and spectroscopically (by IR, NMR, UV-VIS). The electronic structure was examined using the density functional theory (DFT) method. The spin-allowed electronic transitions were calculated using the time-dependent DFT method, and the UV-VIS spectrum was discussed.

Keywords: oxorhenium(V) complexes; X-ray structure; DFT calculations; natural bond orbital analysis

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About the article

Published Online: 2014-01-28

Published in Print: 2014-05-01


Citation Information: Chemical Papers, Volume 68, Issue 5, Pages 689–696, ISSN (Online) 1336-9075, DOI: https://doi.org/10.2478/s11696-013-0493-7.

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