The mechanism for the oxidation of imines (Schiff bases) with peroxy acids. An ab initio molecular orbital study
β Scribed by Azman, Andrej; Koller, Joze; Plesnicar, Bozo
- Book ID
- 120552832
- Publisher
- American Chemical Society
- Year
- 1979
- Tongue
- English
- Weight
- 302 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
Ab initio molecular orbital calculations were performed on the possible pathways of the carbon-catalyzed oxidation of SO by O / H O to form sulfuric acid. Both zigzag and armchair edge sites of graphite, with and without surface oxide, were 2 2 2 considered as the possible active sites. For the site
Ab initio molecular dynamics at the RHFr3-21G level have been ## Ε½ . performed to study interconversion pathways bond rotation and ring inversion of the protonated β€-ionone Schiff base. Starting with different stationary points on the BornαOppenheimer potential energy surface, the trajectories ar