Chlorination Chemistry. 3. Ab Initio Study of the Reaction of Chlorine Atom with Allene
β Scribed by Hudgens, Jeffrey W.; Gonzalez, Carlos
- Book ID
- 127280989
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 84 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
In the present work, ab initio molecular orbital theory has been used to examine the reaction of atomic fluorine and chlorine with trifluoroacetaldehyde CFsC(O)H. Equilibrium geometries and transition state structures have been fully optimized at the unrestricted second-order Meller-Plesset (UMP2/6-
## Abstract The hydrogen abstraction reactions of Cl atom with a series of fluorinated alcohols, i.e., CH~3β__n__~F~__n__~CH~2~OH + Cl (__n__ = 1β3) (R1βR3) have been studied systematically by __ab initio__ direct dynamics method and the canonical variational transition state theory (CVT). The pote