π-Electron currents in fixed π-sextet aromatic benzenoids

In view of different patterns of π-electron density currents in benzenoid aromatic compounds it is of interest to investigate the pattern of ring currents in various classes of compounds. Recently such a study using a graph theoretical approach to calculating CC bond currents was reported for fully...

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Veröffentlicht in:Journal of mathematical chemistry 2012-11, Vol.50 (10), p.2755-2774
Hauptverfasser: Randić, Milan, Novič, Marjana, Plavšić, Dejan
Format: Artikel
Sprache:eng
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Zusammenfassung:In view of different patterns of π-electron density currents in benzenoid aromatic compounds it is of interest to investigate the pattern of ring currents in various classes of compounds. Recently such a study using a graph theoretical approach to calculating CC bond currents was reported for fully benzenoid hydrocarbons, that is, benzenoid hydrocarbons which have either π-sextets rings or “empty” rings in the terminology of Clar. In this contribution we consider π-electron currents in benzenoid hydrocarbons which have π-electron sextets and C=C bonds fully fixed. Our approach assumes that currents arise from contributions of individual conjugated circuits within the set of Kekulé valence structures of these molecules.
ISSN:0259-9791
1572-8897
DOI:10.1007/s10910-012-0062-2