Theoretical Study of the Reactions of CF3OCHF2 with the Hydroxyl Radical and the Chlorine Atom
β Scribed by Jia-yan Wu; Jing-yao Liu; Ze-sheng Li; Chia-chung Sun
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 305 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1439-4235
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π SIMILAR VOLUMES
## Abstract The mechanisms and dynamics studies of the OH radical and Cl atom with CF~3~CHClOCHF~2~ and CF~3~CHFOCHF~2~ have been carried out theoretically. The geometries and frequencies of all the stationary points are optimized at the B3LYP/6β311G(d,p) level, and the energy profiles are further
The kinetics of the gas-phase reaction of C1 atoms with CF31 have been studied relative to the reaction of C1 atoms with CH4 over the temperature range 271-363 K. Using k(C1 + CH4) = 9.6 X exp(-2680/RT) cm3 molecule-' s-', we derive k(C1 + CF3I) = 6.25 X lo-'' exp(-2970/RT) in which E , has units of
## Abstract A dualβlevel direct dynamic method is employed to study the reaction mechanisms of CF~3~CH~2~OCHF~2~ (HFEβ245fa2; HFEβ245mf) with the OH radicals and Cl atoms. Two hydrogen abstraction channels and two displacement processes are found for each reaction. For further study, the reaction m
The kinetics of four gas-phase reactions involving halogenated methyl radicals (R,==CF,, CF2C1, CFCI,, and eel,) with molecular chlorine have been studied using a tuhular reactor coupled to a photoionization mass spectrometer. The radicals were homogeneously generated by the pulsed photolysis of pre