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Computational discovery of a novel automerization process for 1-fluorocyclopropene
William R Dolbier1, G Robert Shelton, Merle A Battiste
1Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA. wrd@chem.ufl.edu
Organic Letters
|February 14, 2002
Abstract:
[reaction: see text] Both DFT and CCSD and CCSD(T) computational methods indicate that 1-fluorocyclopropene can undergo an unprecedented "electrocyclic" automerization process involving a full 180 degrees rotation of its methylene group, without the formation of an intermediate carbene or diradical.