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On the structures and relative energies of CH3F⨥ isomers

✍ Scribed by Willem J. Bouma; Brian F. Yates; Leo Radom

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
345 KB
Volume
92
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations have identified two isomers in the CH3F -+ potential energy surface, one corresponding to ionized fluoromethane (CH3F +. ) and the other to the methylenefluoronium radical cation (CH2FH-+). The latter is predicted to lie lower in energy by 46 kJ mol-1. Examination of rearrangement and fragmentation pathways leads to the conclusion that both ions should be stable, observable species. The importance of electron correlation in satisfactorily describing the structure of CHaF .+.is demonstrated.

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