Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
Copyright (c) 2005 John Wiley & Sons, Ltd
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 43(2005), 4 vom: 01. Apr., Seite 316-20 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2005
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Carbon 7440-44-0 Benzene J64922108F |
| Zusammenfassung: | Copyright (c) 2005 John Wiley & Sons, Ltd 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 pi currents, induced by a magnetic field normal to the molecular plane, on the sigmaC out-of-plane shielding tensor component vanishes. However, approximately 10% of sigmaC is due to the shielding contributions from pi current density in the region of the other carbon atoms. Magnetic shielding density maps obtained via quantum mechanical procedures confirm the predictions of the classical model |
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| Beschreibung: | Date Completed 17.06.2005 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |