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Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
Author(s) -
Ferraro M. B.,
Faglioni F.,
Ligabue A.,
Pelloni S.,
Lazzeretti P.
Publication year - 2005
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1536
Subject(s) - electromagnetic shielding , chemistry , magnetic field , benzene , ring (chemistry) , tensor (intrinsic definition) , ring current , molecule , current density , plane (geometry) , atomic physics , condensed matter physics , nuclear magnetic resonance , physics , quantum mechanics , geometry , organic chemistry , earth's magnetic field , mathematics
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 $\sigma_{\|}^{\rm C}$ out‐of‐plane shielding tensor component vanishes. However, approximately 10% of $\sigma_{\|}^{\rm C}$ 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. Copyright © 2004 John Wiley & Sons, Ltd.