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Directed graphs and induced magnetic multipoles in polycyclic hydrocarbons

Ceulemans, Arnout and Arvanitidis, Athanasios G. 2015. Directed graphs and induced magnetic multipoles in polycyclic hydrocarbons. Bulletin of the Chemical Society of Japan 88 (11) , pp. 1553-1560. 10.1246/bcsj.20150135

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Abstract

Time-odd interactions in molecules may give rise to a current along the bonds connecting the atoms. In a graph representation of a molecule the analogue of these currents corresponds to directed edges. We consider the distribution of currents in polycyclic molecules, using a minimal cycle basis. The irreducible representations of this basis in the automorphism group of the molecular graph delineate specific magnetic multipoles. This is illustrated for the case of corazulene with fourfold symmetry which may sustain a magnetic octopole. It is further shown how breaking of the fourfold symmetry can give rise to the induction of an octopolar magnetic moment by a homogeneous magnetic field. Two conjugated polycyclic hydrocarbon systems showing an induced octopolar moment are investigated by ab initio current density calculations.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Chemistry
Publisher: Chemical Society of Japan (日本化学会)
ISSN: 0009-2673
Date of Acceptance: 21 July 2015
Last Modified: 14 Dec 2020 02:23
URI: http://orca.cardiff.ac.uk/id/eprint/122301

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