Four molecules of the recently introduced class of altan-molecules have been studied. They are the altan homologues of naphtalene, pyrene, pyracylene, and kekulene. Their optimized geometries are bowl shaped. The smaller three have current density patterns with an outer paratropic current, as expected for isolated [4n]annulenes, whereas the larger displays an outer weak diatropic circulation. Computed magnetizabilities are consistent with the current density pattern.

Additivity of current density patterns in altan -molecules

MONACO, Guglielmo;ZANASI, Riccardo
2013

Abstract

Four molecules of the recently introduced class of altan-molecules have been studied. They are the altan homologues of naphtalene, pyrene, pyracylene, and kekulene. Their optimized geometries are bowl shaped. The smaller three have current density patterns with an outer paratropic current, as expected for isolated [4n]annulenes, whereas the larger displays an outer weak diatropic circulation. Computed magnetizabilities are consistent with the current density pattern.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/4107453
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