The activation energy and optimized transition-state geometry for the abstraction of a hydrogen atom from methane by methyl radical have been calculated by the semiempirical methods MIND0/3 and MNDo. These results are compared with other semiempirical and ab initio results. The MINDO/3 method, based
Experimental and Computational Studies of the Phenyl Radical Reaction with Propyne
β Scribed by Igor V. Tokmakov; Joonbum Park; Ming Chang Lin
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 228 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1439-4235
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π SIMILAR VOLUMES
Ab initio calculations have been used to characterize the transition states for halogen abstraction by CH 3 in reactions with CF 4 , CF 3 Cl, CF 3 Br, and CF 3 I (1-4). Geometries and frequencies were obtained at the HF/6-31G(d) and levels of theory. En-MP2 Ο full/6-31G(d) ergy barriers were compute
## Abstract The reaction of the phenyl radical **1** with water has been investigated by using matrix isolation spectroscopy and quantum chemical calculations. The primary thermal product of the reaction between **1** and water is a weakly bound complex stabilized by an OHβ β β Ο interaction. This com