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
✦ LIBER ✦
Calculation of NMR Chemical Shifts and Spin−Spin Coupling Constants in the Monosaccharide Methyl-β- d -xylopyranoside Using a Density Functional Theory Approach †
✍ Scribed by Hricovíni, M.; Malkina, O. L.; Bízik, F.; Nagy, L. Turi; Malkin, V. G.
- Book ID
- 123610929
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 219 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
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## 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
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