Ab Initio Calculations of 1 H and 13 C Chemical Shifts in Anhydrodeoxythymidines
✍ Scribed by Czernek, Jiří; Sklenář, Vladimír
- Book ID
- 127357880
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 80 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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## Ž . Ž . The gauge-independent atomic orbital GIAO method has been used within the coupled Hartree-Fock CHF approximation to compute 1 H and 13 C NMR shielding constants for solid acetylene. As the amount of surrounding crystal lattice is increased, the shielding anisotropy of the carbon nuclei
The C 2 conformation 3 was established to be the preferred conformation of the isopropyl cation. The calculated 13 C NMR chemical shifts of C 2 conformation 3 also agree very well with the experimental data. However, this is, in contrast with the recent claims by Fa ˘rcas ßiu and coworkers, who foun