Prediction of proton magnetic resonance shifts: The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity
✍ Scribed by Johann Gasteiger; Mario Marsili
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 756 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
Proton chemical shifts correlate linearly with charges on hydrogen obtained by a method for iterative partial equalization of orbital electronegativity. The compounds studied comprise a wide variety of classes of molecules; all points fall on a single correlation line, showing the general importance of electronic effects in proton chemical shifts and the physical significance of the atomic charges. On the other hand, as there is no general correlation between charges on carbon and on hydrogen atoms, proton chemical shifts cannot be used as probes for charge densities on carbon atoms. Deviations from the correlation line can be attributed to anisotropy effects and provide an estimate for their magnitude.