## Abstract Six groups of diastereomeric 2,4‐disubstituted adamantanes were studied with DFT–GIAO–NBO (natural orbital analysis) methods. The calculated ^13^C chemical shifts reproduce well the experimental data. It was found that among all diastereomers, those bearing substituents in δ‐__syn__‐axi
Ab initio MP2/GIAO/NBO study of the δ-syn-axial effect in 13C NMR spectroscopy
✍ Scribed by A Koch; B Mikhova; E Kleinpeter
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 158 KB
- Volume
- 694
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract The __syn__/__anti__ dependences of the alkyl ^13^C chemical shifts provide a useful probe of stereochemistry around the amide bonds in peptides and proteins. To investigate these dependences the __ab initio__ IGLO method was used to obtain the ^13^C chemical shielding for the following
In the ^1^H and ^13^C NMR spectra of selenophene‐2‐carbaldehyde azine, the ^1^H‐5, ^13^C‐3 and ^13^C‐5 signals of the selenophene ring are shifted to higher frequencies, whereas those of the ^1^H‐1, ^13^C‐1, ^13^C‐2 and ^13^C‐4 are shifted to lower frequencies on going from the __EE__ to __ZZ__ isom
## Abstract The ^1^H, ^13^C and ^15^N NMR studies have shown that the __E__ and __Z__ isomers of pyrrole‐2‐carbaldehyde oxime adopt preferable conformation with the __syn__ orientation of the oxime group with respect to the pyrrole ring. The __syn__ conformation of __E__ and __Z__ isomers of pyrrol
Ab initio IGLO (individual gauge for localized molecular orbital) methods of SCF-MO theory were used to extend studies of the conformational dependences of isotropic 13C NMR chemical shifts to n-hexane and three 1-substituted pentanes (X \ CN, OH, F). Isotropic shifts were obtained as a func-XCH 2 C