Assessment of Density Functionals for Predicting One-Bond Carbon−Hydrogen NMR Spin−Spin Coupling Constants
✍ Scribed by Maximoff, Sergey N.; Peralta, Juan E.; Barone, Verónica; Scuseria, Gustavo E.
- Book ID
- 121348474
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 35 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1549-9618
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📜 SIMILAR VOLUMES
## Abstract A generalized relationship to describe bond coupling constants is introduced. This expression includes the contributions for hybrid orbitals and the net atomic charges. The resulting expression provides an excellent description of directly bonded CH coupling constants. This equation is
## Abstract Measured one‐bond spin–spin coupling constants (SSCC) ^1^__J__(CC) can be used to describe the nature of the C–C bond, provided one is able to separate the various coupling mechanisms leading to ^1^__J__(CC). The Fermi‐contact (FC) term probes the first‐order density at the positions of