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Department of Chemistry, University of Nevada Las Vegas, Las Vegas, USA
E-mail: poineauf@unlv.nevada.edu
b
Laboratory for Computational Molecular Design, Ecole Polytechnique Fédérale de Lausanne, Institut des Sciences et Ingénierie Chimiques, Lausanne, Switzerland
c
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, USA
d
Energy Engineering and Systems Analysis Directorate, Argonne National Laboratory, 9700 Cass Avenue, Lemont, USA
Dalton Trans., 2012,41, 2869-2872
DOI:
10.1039/C2DT11952H
Received
17 Oct 2011,
Accepted
12 Dec 2011
First published online
19 Jan 2012
The [Cs(2 + x)][H3O(1 − x)]Tc2Br8·4.6H2O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc2X8n− (X = Cl, Br; n = 2, 3) have been performed and indicate the π component in the Tc–Tc bond to be stronger for n = 3.
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