Computational discovery of a novel automerization process for 1-fluorocyclopropene.
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[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.
author list (cited authors)
Dolbier, W. R., Shelton, G. R., Battiste, M. A., Stanton, J. F., & Price, D. R.
complete list of authors
Dolbier, William R||Shelton, G Robert||Battiste, Merle A||Stanton, John F||Price, David R