Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants
✍ Scribed by Suardíaz, R.; Pérez, C.; Crespo-Otero, R.; García de la Vega, José M.; Fabián, Jesús San
- Book ID
- 111910461
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 187 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1549-9618
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Two new experiments for the assignment and determination of 1J(13C,'3C) coupling constants of H-C-C fragments at natural isotope abundance are presented which exploit proton equilibrium polarization and proton signal intensity. The first experiment, which represents a J-resolved modification of
We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func