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Theoretical characterization of the trifluoromethoxy radical

โœ Scribed by J.S. Francisco; I.H. Williams

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
597 KB
Volume
110
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The electronic structure, geometry, vibrational frequencies and intensities for the gound and !irst excited states of the trifhrorometho\y radical have been calculated at the RIiF/3-21C level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demoastmted.

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