The nuclear magnetic shielding tensor and the spin-rotation constant of the hydrogen molecule have been studied at the full configuration interaction level using a sequence of systematically enlarged basis sets which allow extrapolation to the basis set limit. The computed and experimental values fo
Proton Magnetic Shielding Tensors in Benzene—From the Individual Molecule to the Crystal
✍ Scribed by Thomas Heine; Clémence Corminboeuf; Gisbert Grossmann; Ulrich Haeberlen
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 205 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0044-8249
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📜 SIMILAR VOLUMES
## Abstract The differential Biot–Savart law of classical electrodynamics was applied to develop a ring current model for the magnetic shielding of the carbon nucleus in benzene. It is shown that the local effect of the π currents, induced by a magnetic field normal to the molecular plane, on the $
Rcccivcd 14 Scptcmbcr 1970 Anisotropies 01 the 13C shielding constant @UC) for CIinI and Cll+!X arc obtained from 'k SMi1 studies of these molcculcs in the ncmatic solvents. The results arc compnrcd with the Lhcorctkal vnlues obtained by the molccuklr orhitnl cnlculxtions using thz current theory. T