## Abstract The non‐classical 1,2‐diboretane‐3‐ylidene **1a** was studied by ^13^C and ^29^Si NMR spectroscopy in order to obtain coupling constants ^1^__J__(^13^C,^11^B) and ^1^__J__(^29^Si,^13^C). The magnitudes of ^1^__J__(^13^C,^11^B) were deduced from linewidth measurements in low‐temperature
Calculation of spin—spin coupling constants using density functional theory
✍ Scribed by Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 734 KB
- Volume
- 221
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the
The authors' magnetic field density functional theory is extended to include electron spin-dependent interactions. Coupling the new theory with traditional spin density functional theory in the local limit yields a linear differential equation for the net spin density. The coefficients in the equat