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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.22941
|2 doi
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|a pubmed24n0718.xml
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|a eng
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|a Randić, Milan
|e verfasserin
|4 aut
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|a Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons
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|c 2012
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 16.07.2012
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|a Date Revised 16.03.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a Vukičević, Damir
|e verfasserin
|4 aut
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|a Balaban, Alexandru T
|e verfasserin
|4 aut
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|a Vračko, Marjan
|e verfasserin
|4 aut
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|a Plavšić, Dejan
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 11 vom: 30. Apr., Seite 1111-22
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:33
|g year:2012
|g number:11
|g day:30
|g month:04
|g pages:1111-22
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|u http://dx.doi.org/10.1002/jcc.22941
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