Dissociation dynamics of the trifluoromethoxy radical
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Add time:09/05/2019 Source:sciencedirect.com
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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