A conformational analysis of two model compounds of vitamin D was carried out by means of theoretical computations, Ab initio calculations Ε½ . were carried out using the standard 6-31G\* basis set at the HartreeαFock HF Ε½ . level of theory. In addition, the MΓΈllerαPlesset MP2 correlation treatment w
Theoretical Conformational Analysis of Organophosphorus Compounds
β Scribed by Ya. A. Vereshchagina; E. A. Ishmaeva; V. V. Zverev
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
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Seven different optimized conformers of Ξ±-fluoroglycine (H 2 NCHFCOOH) were obtained from ab initio calculations. Some of these conformers are exceptionally stable compared to similar conformers of glycine. Conformers in which the lone pair of electrons on the nitrogen atom are antiperiplanar to the
A theoretics! conformational analysis (within the CNDO/Z approximation) of CH30-PF2 rsvcaled the esistence of twoga~ck equivalent prefcrrcd conformations, in divgreement with Schivendeman's interpretation of microwave spectra. The barrier to internal rotation for the methyl group is found to be low