Ab initio studies of the relative energetics of glycine and its zwitterion
β Scribed by Tse, Y. C.; Newton, M. D.; Vishveshwara, S.; Pople, J. A.
- Book ID
- 127024848
- Publisher
- American Chemical Society
- Year
- 1978
- Tongue
- English
- Weight
- 354 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The energetics of the Xyx3X; portion of the disulfide bridge have been obtained from an ab initio study of diethyl disulfide. Calculations at the 3-21G\* level were done on relaxed structures at every -30" in X: and X;, and the additional energies for small AX3 were obtained. Complete E ( x : , Xi)
## Abstract We report the __ab initio__ study of twentyβfour azolides derived from pyrrole, imidazole, pyrazole, both triazoles, tetrazole, pentazole, indole and carbazole bearing at the nitrogen atom the groups COMe, CHO, COCF~3~ and CO~2~Me. Theoretical values (isomerism, barriers, dipole moments