Finite perturbation MCSCF and CI calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds
✍ Scribed by Aatto Laaksonen; Jozef Kowalewski; Victor R. Saunders
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 520 KB
- Volume
- 80
- Category
- Article
- ISSN
- 0301-0104
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📜 SIMILAR VOLUMES
Ab initio SCF and Cl calculations of the orbital diama:gwtic contribution to nuclear spin-spin coupling constants ha\c been performed for a series of moicculcs containinp multiple bonds. A striking feature of the results is the prediction of consistently large contributions to vicinal (trans) and gc
## 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 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