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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry