Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
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 σC out-of-plan...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2005 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/73155 |
| Acceso en línea: | http://hdl.handle.net/11336/73155 |
| Access Level: | acceso abierto |
| Palabra clave: | BENZENE CARBON DIFFERENTIAL BIOT-SAVART LAW MAGNETIC SHIELDING NMR RING CURRENT https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | 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 σC out-of-plane shielding tensor component vanishes. However, approximately 10% of σC is due to the shielding contributions from π 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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