Spatial models of magnetic-field induced electronic ring currents have been constructed for the prismanemolecule via stagnation graphs and current density maps. These tools provide an insight into thecomplicated phenomenology resulting from competition of diatropic and paratropic regimes that determinethe magnitude of various components of magnetic susceptibility and magnetic shielding of hydrogenand carbon nuclei. Shielding density maps show that the differential Biot-Savart law, along with anatlas of the current density field, explains magnetic shielding at hydrogen and carbon nuclei and virtualshielding at ring and cage centers.
Spatial ring current model for the prismane molecule / S., Pelloni; Lazzeretti, Paolo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 112:23(2008), pp. 5175-5186. [10.1021/jp711996n]
Spatial ring current model for the prismane molecule
LAZZERETTI, Paolo
2008
Abstract
Spatial models of magnetic-field induced electronic ring currents have been constructed for the prismanemolecule via stagnation graphs and current density maps. These tools provide an insight into thecomplicated phenomenology resulting from competition of diatropic and paratropic regimes that determinethe magnitude of various components of magnetic susceptibility and magnetic shielding of hydrogenand carbon nuclei. Shielding density maps show that the differential Biot-Savart law, along with anatlas of the current density field, explains magnetic shielding at hydrogen and carbon nuclei and virtualshielding at ring and cage centers.
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