Chlorination Chemistry 4. Ab Initio Study of the Addition, Metathesis, and Isomerization Channels Governing the Reaction of Chlorine Atom with Propargyl Chloride
β Scribed by Hudgens, Jeffrey W.; Gonzalez, Carlos
- Book ID
- 126804326
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 138 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 A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4β__n__~F~__n__~ (__n__ = 1β3) in the temperature range of 200β1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&HβLYP/6β311G(d,p) level, and the energies along the ME