Analysis of effect of specific C-H ...X interaction on the direct13C-1H spin-spin coupling constants based onab initioquantum-chemical calculations
β Scribed by A. V. Afonin; C. Vizioli; M. de Azua Ruiz; R. H. Contreras
- Book ID
- 112537717
- Publisher
- Springer
- Year
- 1996
- Tongue
- English
- Weight
- 381 KB
- Volume
- 45
- Category
- Article
- ISSN
- 1573-9171
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π SIMILAR VOLUMES
## Abstract The magnitude of the NMR spinβspin coupling constant, ^3^__J__(CH), between a vicinal ^13^Cβ^1^H pair depends, __inter alia__, on the value of the torsion angle Ξ¦~CH~(^13^Cο£ΏCο£ΏCο£ΏH) and is influenced by the presence of an electronegative substituent located on the coupling ^13^C nucleus.
Theoretical calculations performed using the coupled Hartree-Fock perturbation theory (CHFPT) show that the MNDO approximation is superior to INDO and MIND03 in computing nuclear spin coupling constants between directly bonded carbon and hydrogen in polysubstituted methanes, HCXYZ. The CHFPT-MNDO pr