The "Bond-Stretched Invertomer" of Hexafluorocyclopropane-a New Type of Reactive Intermediate

The "Bond-Stretched Invertomer" of Hexafluorocyclopropane-a New Type of Reactive Intermediate

It all adds up: Calculations show the “bond‐stretched invertomer” of hexafluorocyclopropane to be an energy minimum with a barrier to ring closure of 9.8 kcal mol−1 (see potential‐energy surface). The bond‐stretched invertomer is a likely intermediate in the reactions of hexafluorocyclopropane with...

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Veröffentlicht in:Angewandte Chemie International Edition 2007-01, Vol.46 (15), p.2666-2668
Hauptverfasser: Wei, Haiyan, Hrovat, David A, Dolbier Jr, William R., Smart, Bruce E., Borden, Weston Thatcher
Format: Artikel
Sprache:eng
Schlagworte:
ab initio calculations
isomers
reaction mechanisms
reactive intermediates
ring opening
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Zusammenfassung:It all adds up: Calculations show the “bond‐stretched invertomer” of hexafluorocyclopropane to be an energy minimum with a barrier to ring closure of 9.8 kcal mol−1 (see potential‐energy surface). The bond‐stretched invertomer is a likely intermediate in the reactions of hexafluorocyclopropane with halogens to form 1,3‐dihalo‐1,1,2,2,3,3‐hexafluoropropanes.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200604574