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Ab-initio studies of structural features not easily amenable to experiment: 10. Correlation between thermal reactivity and equilibrium structure of tricyclo [3.1.0.02,4] hexane.

✍ Scribed by J.N. Scarsdale; C. Van Alsenoy; Lothar Schafer; L. Van Den Enden; H.J. Geise


Book ID
103398711
Publisher
Elsevier Science
Year
1981
Tongue
French
Weight
145 KB
Volume
22
Category
Article
ISSN
0040-4039

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πŸ“œ SIMILAR VOLUMES


Ab initio studies of structural features
✍ Lother SchΓ€fer; C. Van Alsenoy; J. N. Scarsdale; V. J. Klimkowski; J. D. Ewbank πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 322 KB

## Abstract The structures of four conformations of the methyl ester of glycine were determined by standard single‐determinant molecular orbital (MO) calculations using Pulay's force method and the 4‐21G basis set. The most stable conformation of this compound has a symmetry plane which contains al

Ab initio studies of structural features
✍ Lothar SchΓ€fer; V. J. Klimkowski; C. Van Alsenoy; J. D. Ewbank; J. N. Scarsdale πŸ“‚ Article πŸ“… 1985 πŸ› John Wiley and Sons 🌐 English βš– 578 KB

Conformational energy profiles were calculated for T ~, the C-C-C=O torsion, and 7 2 , the C -C -C -C torsion, of methyl butanoate, using Pulay's ab initio gradient procedure at the 4-21G level with geometry optimization at each point. In addition, the structures of seven conformations were fully re