Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution
β Scribed by Wiitala, Keith W.; Hoye, Thomas R.; Cramer, Christopher J.
- Book ID
- 111912118
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 152 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1549-9618
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Full ^1^H and ^13^C NMR chemical shift assignments were made for two sets of penam Ξ²βlactams: namely, the diastereomeric (2__S__, 5__S__, 6__S__)β, (2__S__, 5__R__, 6__R__)β, (2__S__, 5__S__, 6__R__)β, and (2__S__, 5__R__, 6__S__)βmethyl 6β(1,3βdioxoisoindolinβ2βyl)β3,3βdimethylβ7βoxoβ4
Density functional methods are used to calculate the isotropic and anisotropic hyperfine interactions for the 3-methyl indole cation and neutral free radicals. Calculated couplings are compared with experimental determinations for in vivo tryptophan-based radicals. The cation and anion radicals can