Multi-configurational quantum chemical studies of the Tc2X8n− (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3−)

Frederic Poineau; Paul M. Forster; Tanya K. Todorova; Laura Gagliardi; Alfred P. Sattelberger; Kenneth R. Czerwinski

doi:10.1039/C2DT11952H

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Multi-configurational quantum chemical studies of the Tc₂X₈ⁿ⁻ (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3⁻)†

Frederic Poineau,^a Paul M. Forster,^a Tanya K. Todorova,^b Laura Gagliardi,^c Alfred P. Sattelberger^ad and Kenneth R. Czerwinski^a

Author affiliations

^a Department of Chemistry, University of Nevada Las Vegas, Las Vegas, NV, 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, MN, USA

^d Energy Engineering and Systems Analysis Directorate, Argonne National Laboratory, 9700 Cass Avenue, Lemont, IL, USA

Abstract

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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Article information

DOI: https://doi.org/10.1039/C2DT11952H
Article type: Communication
Submitted: 17 Oct 2011
Accepted: 12 Dec 2011
First published: 19 Jan 2012

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Dalton Trans., 2012,41, 2869-2872

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Multi-configurational quantum chemical studies of the Tc₂X₈ⁿ⁻ (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3⁻)

F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger and K. R. Czerwinski, Dalton Trans., 2012, 41, 2869 DOI: 10.1039/C2DT11952H

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Dalton Transactions