Theoretical Study on the Conformational Conversion of 1,3-Dioxane Inside a Capsular Host
β Scribed by WANG, J; YANG, Z; WANG, X; ZHANG, J; CAO, W
- Book ID
- 123126935
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 809 KB
- Volume
- 24
- Category
- Article
- ISSN
- 1005-9040
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π SIMILAR VOLUMES
The title compounds (2 and 4) obtained by the diastereoselective hydrogenation of the corresponding 1,2,3,6-tetrahydrophosphinine oxides (1 and 3) were subjected to a detailed quantum chemical study. The possible chair conformers were calculated at the HF/6-31G \* level of theory, according to which
The 'H and IBF NMR parameters of 5-fluoro-1,3-dioxan (1) dissolved in a number of solvent systems are interpreted on the basis of fast inversion between two chair conformations. In cyclohexane solution the two chair conformations are almost equally populated, whereas in more polar solvents, such as