Theoretical characterization of the trifluoromethoxy radical

J. S. Francisco; I. H. Williams

doi:10.1016/0009-2614(84)85221-5

Theoretical characterization of the trifluoromethoxy radical

J. S. Francisco, I. H. Williams

Department of Chemistry

University of Cambridge

Research output: Contribution to journal › Article › peer-review

Abstract

The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G 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 demonstrated.

Original language	English
Pages (from-to)	240-246
Number of pages	7
Journal	Chemical Physics Letters
Volume	110
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(84)85221-5
Publication status	Published - 28 Sept 1984

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Theoretical characterization of the trifluoromethoxy radical",

abstract = "The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G 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 demonstrated.",

author = "Francisco, \{J. S.\} and Williams, \{I. H.\}",

year = "1984",

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doi = "10.1016/0009-2614(84)85221-5",

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T1 - Theoretical characterization of the trifluoromethoxy radical

AU - Francisco, J. S.

AU - Williams, I. H.

PY - 1984/9/28

Y1 - 1984/9/28

N2 - The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G 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 demonstrated.

AB - The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G 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 demonstrated.

UR - https://www.scopus.com/pages/publications/0001185269

U2 - 10.1016/0009-2614(84)85221-5

DO - 10.1016/0009-2614(84)85221-5

M3 - Article

AN - SCOPUS:0001185269

SN - 0009-2614

VL - 110

SP - 240

EP - 246

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Theoretical characterization of the trifluoromethoxy radical

Abstract

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