| Autor: |
Chesnut, Donald B., Helms, Aubrey L. |
| Zdroj: |
Theoretica Chimica Acta; June 1981, Vol. 58 Issue: 2 p163-165, 3p |
| Abstrakt: |
The effect of geometry modifications of13C chemical shifts has been investigated in a small subset of molecules using both LO-INDO and Gaussian 70 (4–31) calculations. The Gaussian calculations, while known to give poor absolute shifts, compare well to the reparameterized semi-empirical INDO determinations in calculated shift changes. In virtually all cases the signs of the shift changes were found to be opposite to that of the changes in the calculated electronic energy. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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