An ab initio study of the conformation of 1,4-dioxadiene
β Scribed by B. Tinland; C. Decoret
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 134 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
The STOSG optimized structures of nine different staggered conformers of ascorbic acid are presented. The largest energy difference between the nine local minima is 5.1 kcal/mol. Comparison of the relative energies of the fully optimized structures of ascorbic acid conformers with those of nonoptimi
The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli