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 |
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Hauptverfasser: | , , |
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. |
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ISSN: | 0259-9791 1572-8897 |
DOI: | 10.1007/s10910-012-0062-2 |