Theoretical Study of the Conformational Isomerism of 2,4,6-Substituted 1,3,5-Trimethoxycalix[6]arenes
β Scribed by van Hoorn, Willem P.; van Veggel, Frank C. J. M.; Reinhoudt, David N.
- Book ID
- 125931391
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 128 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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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
## Abstract The assignment of the proton and carbon signals and conformations of substituted 5,6βdihydroβ4__H__β1,3βoxazines were determined by the combination of ^1^H, ^13^C, COSY and HETCOR spectral data.