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Gradient-optimised geometries of a trans and a gauche conformation of haloperidol at the 4-21G level: comparison of the piperidino unit with gas phase piperidine

✍ Scribed by Anik Peeters; C. Van Alsenoy; A.T.H. Lenstra; H.J. Geise


Book ID
113257338
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
843 KB
Volume
231
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


Conformational transitions and geometry
✍ Lothar SchΓ€fer; V. J. Klimkowski; Frank A. Momany; H. Chuman; C. Van Alsenoy πŸ“‚ Article πŸ“… 1984 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 672 KB

Energy pathways between the OR, P', Q q , and P-regions of the conformational energy surface of N-acetyl-Wmethylalanyl amide were obtained by SCF ab initio calculations on the 4-21G level, with gradient geometry optimization at each point. The calculations indicate that no barrier exists at this com