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Journal of Coordination Chemistry Volume 61, 2008 - Issue 14
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Original Articles

A new ruthenium(II) hydride carbonyl complex with pyrimidine ligand

J. G. MaŁecki Department of Inorganic and Coordination Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006, Katowice, PolandCorrespondence[email protected]
,
R. Kruszynski X-Ray Crystallography Laboratory, Institute of General and Ecological Chemistry, Technical University of Łódź, 116 Żeromski St. 90-924, Łódź, Poland
&
Z. Mazurak Polish Academy of Sciences, Centre of Polymer Chemistry, M. Sklodowskiej-Curie 34, Zabrze, 41-819, Poland
Pages 2186-2196 | Received 02 Jul 2007, Accepted 27 Sep 2007, Published online: 01 Jul 2008
 
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Abstract

The reaction of [RuHCl(CO)(PPh3)3] with pyrimidine gives [RuHCl(CO)(PPh3)2(C4H4N2)]. The compound has been studied by IR, UV-Vis and X-ray crystallography. The molecular orbital diagram of the complex has been calculated with density functional theory (DFT). The spin-allowed singlet-singlet electronic transitions of the complex have been calculated with time-dependent DFT method, and the UV-Vis spectrum of the compound has been discussed on this basis. Emission of the compound was studied.

Acknowledgements

Crystallographic part was financed by funds allocated by Ministry of Science and Higher Education to the X-ray Crystallography and Crystal Chemistry Group, Institute of General and Ecological Chemistry, Technical University of Łódź. The Gaussian03 calculations were carried out in the Wrocław Centre for Networking and Supercomputing, WCSS, Wrocław, Poland under calculational grant No. 51/96.

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