An AM1 and PM3 molecular orbital study of the pericyclic reactivity of aryl carbodiimides.
โ Scribed by Henry S. Rzepa; Pedro Molina; Mateo Alajarin; Angel Vidal
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- French
- Weight
- 572 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0040-4020
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๐ SIMILAR VOLUMES
The 2,3-dihydrooxepin ring opens upon deprotonation with strong base presumably through an allylic anion which is predicted to be 15 kcahmol lower in energy than the vinylic anion. Allylic deprotonation occurs with ally1 angle expansion whereas vinylic deprotonation results in vinyl angle
The recent NMDO/M modification and parameterization of the MNDO molecular orbital method has been used to analyze intermolecular hydrogen bonding between amino acids and water, and intramolecular hydrogen bonding in monosaccharides. The results have been compared to AM1 calculations on the same syst