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 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.
Ferraro
M B
MB
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina.
Faglioni
F
F
Ligabue
A
A
Pelloni
S
S
Lazzeretti
P
P
D001554:Benzene / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008433:Mathematics; D011789:Quantum Theory
D002244:Carbon; D001554:Benzene