Relationship of the 17O chemical shift to the stretching frequency of the hydroxy-group in saturated alcohols
β Scribed by Takasuka, Mamoru
- Book ID
- 121302292
- Publisher
- Royal Society of Chemistry
- Year
- 1981
- Tongue
- English
- Weight
- 518 KB
- Volume
- 12
- Category
- Article
- ISSN
- 1472-779X
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## Abstract The torsion angle effect on the isotropic shielding of ^17^O nucleus in Ξ±,Ξ²βunsaturated carbonyl groups is studied by means of density functional theory (DFT) calculations using a polarizable continuum model (PCM) for the solvent, employing the PBE0 functional together with the 6β311G(d
1 7 0 chemical shift substitution parameters obtained previously from the investigation of the conformationally rigid 1,6-anhydro-/?-~-hexopyranoses were applied to five a,/?-D-hexopyranoses: allose, glucose, mannose, gulose and galactose. The "0 chemical shifts predicted for the endocyclic ether ox