✦ LIBER ✦

Theoretical study of reaction of trifluoromethyl radical with hydroxyl and hydrogen radicals

✍ Scribed by Fukaya, Haruhiko; Ono, Taizo; Abe, Takashi

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 194 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199802)19:3<277::aid-jcc2>3.0.co;2-q

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✦ Synopsis

Ab initio molecular orbital theory and density functional theory calculations have been carried out on the reactions of the trifluoromethyl radical with the hydroxyl and the hydrogen radicals. These reactions are key reactions that underlie a new fire extinguishing mechanism of non-bromine-containing halon replacements. The activation energies calculated by the MP2 and QCISD methods are in good agreement with the experimental values. The B3LYP, as well as MP2 and QCISD, give good results for the calculations of the heats of reactions. The GAUSSIAN-1 and GAUSSIAN-2 theory calculations present the most acxcurate results on both the activation energies and the heats of reactions. The effects of the scaling factors on the activation energies and the heats of reactions are also evaluated.

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