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Dissociation dynamics of the trifluoromethoxy radical

✍ Scribed by Joseph S. Franciso; Zhuangjie Li; Ian H. Williams

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 552 KB
Volume: 140
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80481-5

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✦ Synopsis

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-' at the UMP4SDQ/6-3 1 G*NUHF/6-3 1 G* + AZPE +A( H-E,) level. The implication of calculated RRKM dissociation rate constants is discussed.

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