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Molecular Mechanics and ab Initio Conformational Analysis of 12-Membered and 14-Membered Tetrathia-Crown Ethers

✍ Scribed by Bultinck, Patrick; Huyghebaert, Annelies; Van Alsenoy, Christian; Goeminne, Andre

Book ID
127071259
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
122 KB
Volume
105
Category
Article
ISSN
1089-5639

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Ab initio and molecular mechanics confor
Ab initio and molecular mechanics conformational analysis of neutral L-proline
✍ Michael Ramek; Anne-Marie Kelterer; Sonja NikoliΔ‡ πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 243 KB πŸ‘ 2 views

The energetically low-lying parts of the potential energy surface of Ž . 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 ␣-alanine