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Issue 10, 2012
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Multi-configurational quantum chemical studies of the Tc2X8n (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3)

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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.

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

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Publication details

The article was received on 17 Oct 2011, accepted on 12 Dec 2011 and first published on 19 Jan 2012


Article type: Communication
DOI: 10.1039/C2DT11952H
Citation: 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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