Conformational preferences in alkyl-as well as Ph-substituted 3-piperideines (1,2,3,6-tetrahydropyridines) have been characterized by ab initio and molecular mechanics calculations. A set of rules and subrules for estimation of the conformational equilibrium (in terms of preferred substituent orient
Conformational preference of the silyl group. Ab initio and molecular mechanics studies
β Scribed by Soo Gyeong Cho; One Kwon Rim; Yoon-Seok Kim
- Book ID
- 113258839
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 775 KB
- Volume
- 364
- Category
- Article
- ISSN
- 0166-1280
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The energetically low-lying parts of the potential energy surface of Ε½ . L -proline were investigated by ab initio RHFr6-311qqG)) calculations. The results are discussed with respect to the parametrization of the MM3 force field and in comparison with those obtained earlier for glycine and β£-alanine
The most successful computational approach to the conformational analysis of medium-sized molecules with 30-40 atoms or more is presently based on molecular mechanics and empirical force fields. Because of their empirical nature, these procedures can at times lead to rather inconclusive results. In