Multi-configurational quantum chemical studies of the Tc2X8(n-) (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3-) |
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| Authors: | Poineau Frederic Forster Paul M Todorova Tanya K Gagliardi Laura Sattelberger Alfred P Czerwinski Kenneth R |
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| Institution: | Department of Chemistry, University of Nevada Las Vegas, Las Vegas, NV 89154, USA. poineauf@unlv.nevada.edu |
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| Abstract: | The Cs((2 + x))]H(3)O((1 - x))]Tc(2)Br(8)·4.6H(2)O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc(2)X(8)(n-) (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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