Dissociation dynamics of the trifluoromethoxy radical

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)531-536
Number of pages6
JournalChemical Physics Letters
Volume140
Issue number5
DOIs
Publication statusPublished - 1 Jan 1987

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Dissociation dynamics of the trifluoromethoxy radical. / Franciso, Joseph S.; Li, Zhuangjie; Williams, Ian H.

In: Chemical Physics Letters, Vol. 140, No. 5, 01.01.1987, p. 531-536.

Research output: Contribution to journalArticle

Franciso, Joseph S. ; Li, Zhuangjie ; Williams, Ian H. / Dissociation dynamics of the trifluoromethoxy radical. In: Chemical Physics Letters. 1987 ; Vol. 140, No. 5. pp. 531-536.
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