Variational Transition State Calculations of the CH 2 F 2 + OH Hydrogen Abstraction Reaction
✍ Scribed by González-Lafont, Angels; Lluch, José M.; Espinosa-García, Joaquín
- Book ID
- 121213006
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 130 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1089-5639
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This paper presents an application of the reaction class transition state theory (RC-TST) to predict thermal rate constants for hydrogen abstraction reactions of the type R-OH + H → R • -OH + H 2 . We have derived all parameters for the RC-TST method with linear energy relationships (LERs) and the b
## Abstract The reaction of acetonitrile with hydroxyl has been studied using the direct __ab initio__ dynamics methods. The geometries, vibrational frequencies of the stationary points, as well as the minimum energy paths were computed at the BHandHLYP and MP2 levels of theory with the 6‐311G(d, p