An ab initio study of the mechanism of oxidation of sulfides and sulfoxides by dioxirane
β Scribed by McDouall, Joseph J. W.
- Book ID
- 127285574
- Publisher
- American Chemical Society
- Year
- 1992
- Tongue
- English
- Weight
- 470 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0022-3263
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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
## Abstract The reaction of NCN with O~2~ has been investigated by ab initio molecular orbital and transition state theory calculations. The mechanisms for formation of possible product channels involved in the singlet and triplet potential energy surfaces have been predicted at the highest level o