Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule

Autor: Francesco Faglioni, Paolo Lazzeretti, M. B. Ferraro, Stefano Pelloni, Andrea Ligabue
Rok vydání: 2005
Předmět:
Zdroj: Magnetic Resonance in Chemistry. 43:316-320
ISSN: 1097-458X
0749-1581
Popis: 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. Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Faglioni, F.. Università Di Modena E Reggio Emilia.; Italia Fil: Ligabue, A.. Università Di Modena E Reggio Emilia.; Italia Fil: Pelloni, Stefano. Università Di Modena E Reggio Emilia.; Italia Fil: Lazzeretti, Paolo. Università Di Modena E Reggio Emilia.; Italia
Databáze: OpenAIRE