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-containin
Reaction of Ethylene with Hydroxyl Radicals: A Theoretical Study †
✍ Scribed by Senosiain, Juan P.; Klippenstein, Stephen J.; Miller, James A.
- Book ID
- 121254882
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 202 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
The semi-empirical quantum mechanical molecular orbital method PM3 has been used to investigate the nature of the transition states for the reactions of hydroxyl radicals with halogenated aldehydes. For each reaction, the geometric and electronic structures of the transition state corresponding to t
The reaction of CH3 with OH has been studied near 1200 K and 1 atmosphere pressure in shock tube experiments in which UV absorption was used to monitor [OH]. A rate coefficient of (1.1 ? 0.3) x 1013 cm3/mol-s was measured for removal of OH by CH3. This measured value is compared with previous experi