## Abstract The ^13^C chemical shifts and one‐bond carbon‐hydrogen coupling constants have been obtained for some hydroxycoumarins and their corresponding acetoxy and methoxy derivatives. The changes in the one‐bond carbon‐hydrogen coupling constants resulting from the conversion of a hydroxy group
13C NMR study of some polychloro-isobutane and -isobutene compounds
✍ Scribed by Maija Pitkänen; Katri Laihia; Klaus Schulze
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 248 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
The =C chemical shifts and the carbon-proton coupling constants have been determined for some chlorinated isobutane and isobutene compounds. The one-bond coupling constants in isobutane derivatives showed a regular increase with an increasing number of y-chlorine substituents. The three-bond coupling constant of the methyl carbon decreased from 4 3 to 2.0Hz as the number of chlorine substituents in the y-position increased. In tbe isobutene compounds, the vicinal coupling of C -l was larger to protons in a group that is trans with respect to a chlorine substituent on C-1 than to those in the corresponding group cis to the chlorine. The vicinal coupling constants between atoms in geminal groups (on C-2) seem to be affected by the orientation of the chlorine substituent on C-1.
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Three methods, two empirical and one semiempirical, for predicting 13C chemical shifts in six plychloroheterocyclics are considered. It was found that the semi-empirical correlations with CNDO/2 calculated charges, although useful, could not be used in isolation from the other two methods. Of these,
## Abstract ^1^H, ^13^C and ^17^O NMR chemical shifts and ^__n__^__J__(H,H), ^1^__J__(C,H) and ^3^__J__(C‐6, H‐formyl) spin—spin coupling constants of chlorinated vanillins (3‐methoxy‐4‐hydroxybenzaldehydes) were determined. The variation in the long‐range ^4^__J__(H,H) value between the formyl pro
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