Issue 13, 1994
From the journal:

Journal of the Chemical Society, Faraday Transactions

Transition vector symmetry and the internal pseudo-rotation and inversion paths of CIF4+

Ruslan M. Minyaev  and  David J. Wales  

Abstract

A new definition of the transition vector symmetry group is suggested. The utility of the definition is demonstrated by calculations of the pathways of the internal pseudo-rotation and inversion of CIF4+(DZP and DZP/MP2 levels). The lowest internal pseudo-rotation proceeds by a Berry mechanism with an activation barrier of 6.7 kcal mol–1. The lever mechanism has a higher barrier of 39.5 kcal mol–1 and would lead to more extensive fluorine scrambling. The inversion reaction that leads to enantiomerization corresponds to a planar D4h transition state with an activation barrier of 60 kcal mol–1.

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Article information

DOI
https://doi.org/10.1039/FT9949001831
Article type
Paper

J. Chem. Soc., Faraday Trans., 1994,90, 1831-1837

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Transition vector symmetry and the internal pseudo-rotation and inversion paths of CIF4+

R. M. Minyaev and D. J. Wales, J. Chem. Soc., Faraday Trans., 1994, 90, 1831 DOI: 10.1039/FT9949001831

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