An ab initio study of hydrogen abstraction by fluorine, chlorine and bromine atoms from ethane and propane
โ Scribed by Andrea Bottoni; Gabriella Poggi
- Book ID
- 113258634
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 1005 KB
- Volume
- 337
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ 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~4โ__n__~F~__n__~ (__n__ = 1โ3) in the temperature range of 200โ1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&HโLYP/6โ311G(d,p) level, and the energies along the ME