An ab initio molecular orbital study of the C2F2 species: The difluorovinylidene → difluoroacetylene rearrangement |
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| Authors: | Otto P Strausz Ross J Norstrom Alan C Hopkinson Michael Schoenborn Imre G Csizmadia |
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| Institution: | (1) Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada;(2) Department of Chemistry, York University, Downsview, Ontario, Canada;(3) Department of Chemistry, University of Toronto, Toronto 5, Ontario, Canada |
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| Abstract: | An ab initio MO study, using medium size Gaussian basis sets has been made of vinylidene carbene, acetylene and the isomeric cyclic intermediate presumed to represent the transition state of their interconversion reaction, along with their perfluorinated analogs. The total energies of the acetylenes are lower than the vinylidenes and the estimated activation energy of their interconversion is considerably higher for the fluorinated molecules. The results are in line with experimental observations. |
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