Dissociation dynamics of the trifluoromethoxy radical

Joseph S. Franciso; Zhuangjie Li; Ian H. Williams

doi:10.1016/0009-2614(87)80481-5

Dissociation dynamics of the trifluoromethoxy radical

Joseph S. Franciso, Zhuangjie Li, Ian H. Williams

Department of Chemistry

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

Abstract

Trifluoromethoxy radical formation (by O-atom addition to trifluoromethyl) and dissociation (by F-atom elimination) are studied by ab initio molecular-orbital theory. The activation enthalpy (298 K) for F-atom elimination is 35.3 kcal mol^-1 at the UMP4SDQ/6-31 G^*//UHF/6-31 G^*+ΔZPE+Δ(H-E₀ level. The implication of calculated RRKM dissociation rate constants is discussed.

Original language	English
Pages (from-to)	531-536
Number of pages	6
Journal	Chemical Physics Letters
Volume	140
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(87)80481-5
Publication status	Published - 1 Jan 1987

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "Trifluoromethoxy radical formation (by O-atom addition to trifluoromethyl) and dissociation (by F-atom elimination) are studied by ab initio molecular-orbital theory. The activation enthalpy (298 K) for F-atom elimination is 35.3 kcal mol-1 at the UMP4SDQ/6-31 G*//UHF/6-31 G*+ΔZPE+Δ(H-E0 level. The implication of calculated RRKM dissociation rate constants is discussed.",

author = "Franciso, {Joseph S.} and Zhuangjie Li and Williams, {Ian H.}",

year = "1987",

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AU - Li, Zhuangjie

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N2 - Trifluoromethoxy radical formation (by O-atom addition to trifluoromethyl) and dissociation (by F-atom elimination) are studied by ab initio molecular-orbital theory. The activation enthalpy (298 K) for F-atom elimination is 35.3 kcal mol-1 at the UMP4SDQ/6-31 G*//UHF/6-31 G*+ΔZPE+Δ(H-E0 level. The implication of calculated RRKM dissociation rate constants is discussed.

AB - Trifluoromethoxy radical formation (by O-atom addition to trifluoromethyl) and dissociation (by F-atom elimination) are studied by ab initio molecular-orbital theory. The activation enthalpy (298 K) for F-atom elimination is 35.3 kcal mol-1 at the UMP4SDQ/6-31 G*//UHF/6-31 G*+ΔZPE+Δ(H-E0 level. The implication of calculated RRKM dissociation rate constants is discussed.

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DO - 10.1016/0009-2614(87)80481-5

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JF - Chemical Physics Letters

IS - 5

ER -

Dissociation dynamics of the trifluoromethoxy radical

Abstract

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