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
A theoretical study of the decomposition of halogenated alkoxy radicals. II. Fluorine extrusion
β Scribed by J.C. Rayez; M.T. Rayez; P. Halvick; B. Duguay; J.J. Dannenberg
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 409 KB
- Volume
- 118
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The electrophilic additions of hydroperoxyl HO , alkylperoxyl RO , 2 2 and halogenated alkylperoxyl radicals to ethylene were studied using the AM1 and PM3 semiempirical MO methods at the SCFrUHF level. Reactantlike transition states were Ε½ U . predicted for the title additions. The AM1 activation e
## Abstract For Abstract see ChemInform Abstract in Full Text.
tial . However, questions have been raised concerning the environmental impact of trifluoroacetic acid which is formed from HFC-134a in the atmosphere as a result of the following reaction sequence [7 -10]. (1) (2) (3) (4) Reaction (4) produces CF 3 C(O)F which is hydrolyzed to CF 3 COOH after u