π-electron currents in polycyclic conjugated hydrocarbons: Coronene and its isomers having five and seven member rings

We have outlined novel graph theoretical model for computing π‐electron currents in π‐electron polycyclic conjugated hydrocarbons. We start with Kekulé valence structures of a polycyclic conjugated hydrocarbon and their conjugated circuits. To each 4n+2 conjugated circuits we assign counter clockwis...

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Veröffentlicht in:	International journal of quantum chemistry 2012-02, Vol.112 (4), p.972-985
Hauptverfasser:	Randić, Milan, Novič, Marjana, Vračko, Marjan, Vukičević, Damir, Plavšić, Dejan
Format:	Artikel
Sprache:	eng
Schlagworte:	aromaticity conjugated circuits polycyclic conjugate hydrocarbons ring currents
Online-Zugang:	Volltext
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