Hydrogen Abstraction Reactions by the Triplet States of Ketones 1
β Scribed by Walling, Cheves; Gibian, Morton J.
- Book ID
- 126149389
- Publisher
- American Chemical Society
- Year
- 1965
- Tongue
- English
- Weight
- 502 KB
- Volume
- 87
- Category
- Article
- ISSN
- 0002-7863
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The fully optimized transition states for hydrogen abstraction from methane by formaldehyde and acetaldehyde have been computed using UMP2/6-31G(d)//6-31G(d) calculations. The geometry of the formaldehyde/methane transition state matches well with the geometry obtained previously using the 3-21G bas
A critical comparison is made between a theoretical model for photochemical reactions based on their analogy with radiationless transitions and the experimental data on hydrogen abstraction by excited ketones in solution. It is concluded that rapid vibrational energy redistribution tends to rule out