title: Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons.
abstract: We report on calculated CC bond currents for a dozen derivatives of hexabenzocoroenene in which one or more proximal carbon atoms at the molecular periphery have been bridged. The approach that we use is graph-theoretical in nature, following our outline of this method in 2003, which is based on finding all conjugated circuits in all Kekulé valence structures of these molecules. To the π-electrons having 4n + 2 π-electrons are assigned anticlockwise π-electron currents and to conjugated circuits having 4n π-electrons are assigned π-electron currents. One may summarize the results reported in this work by stating that CC bond currents in the compounds considered decrease on going from peripheral rings to the central ring of the molecule, and also that CC bond currents decrease by insertion of bridges to proximal peripheral benzenoid rings.
authors.affiliation: Department of Mathematics, Faculty of Natural Sciences and Mathematics, University of Split, Nikole Tesle 12, HR-21000 Split, Croatia.
authors.forename: Milan
authors.initials: M
authors.lastname: Randić
authors.forename: Damir
authors.initials: D
authors.lastname: Vukičević
authors.forename: Alexandru T
authors.initials: AT
authors.lastname: Balaban
authors.forename: Marjan
authors.initials: M
authors.lastname: Vračko
authors.forename: Dejan
authors.initials: D
authors.lastname: Plavšić