Topology of magnetic-field induced electron current density in the cubane molecule.
A spatial model of the electronic current density induced in the cubane molecule by applying an external magnetic-field has been constructed employing quantum mechanical methods at the Hartree-Fock level of accuracy. The topological features of the current density vector field are described via a stagnation graph that shows the isolated points and the lines at which the current vanishes. Shielding density maps based on the differential Biot-Savart law, along with a collection of current density maps, explain magnetic shielding at hydrogen and carbon nuclei, and virtual shielding at ring and cage centers.
Pelloni
Stefano
S
Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy.
Lazzeretti
Paolo
P