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 sigma(C) out-of-plane shielding tensor component vanishes. However, approximately 10% of sigma(C) 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.
Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule / Mb, Ferraro; Faglioni, Francesco; Ligabue, Andrea; S., Pelloni; Lazzeretti, Paolo. - In: MAGNETIC RESONANCE IN CHEMISTRY. - ISSN 0749-1581. - STAMPA. - 43:4(2005), pp. 316-320. [10.1002/mrc.1536]
Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
FAGLIONI, Francesco;LIGABUE, Andrea;LAZZERETTI, Paolo
2005
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 pi currents, induced by a magnetic field normal to the molecular plane, on the sigma(C) out-of-plane shielding tensor component vanishes. However, approximately 10% of sigma(C) 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.Pubblicazioni consigliate
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