A kinetic study of the reactions of tert-butoxyl with alkenes: hydrogen abstraction vs. addition
β Scribed by Wong, P. C.; Griller, D.; Scaiano, J. C.
- Book ID
- 126809406
- Publisher
- American Chemical Society
- Year
- 1982
- Tongue
- English
- Weight
- 397 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
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The hydrogen and oxygen abstraction mechanism for the radical-radical reaction of CH 3 S with HOO has been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311+G(d,p) level of theory on both the singlet and triplet potential energy profiles. Four hydrogen abstraction channels and one oxygen abstract
## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200β3000 K) using the dualβlevel direct dynamics method. The minimum energy path calculation is carried out at the MP2/6β311G(d,p) and B3LYP/6β311G(d,p) levels,