✦ LIBER ✦
Calculation of some 13C chemical shifts for compounds containing cumulative double bonds. The allene, ketenimine and carbodiimide series
✍ Scribed by C. Collier; G. A. Webb
- Publisher
- John Wiley and Sons
- Year
- 1979
- Tongue
- English
- Weight
- 219 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
Calculations based on Pople's independent electron model, with CNDO/S and INDO/S parameterizations, are reported for some ketenimines and carbodiimides. The unusually large shielding of the central carbon uncleus is accounted for by means of the various electronic transitions which contribute to the paramagnetic shielding term. Changes in carbon charge densities tend to predict a chemical shift trend opposite to that observed.