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Pregled bibliografske jedinice broj: 571981

Časopis

Autori: Randić, Milan; Vukičević, Damir; Balaban, Alexandru T.; Vračko, Marjan; Plavšić, Dejan
Naslov: Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons
( Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons )
Izvornik: Journal of computational chemistry (0192-8651) 33 (2012), 11; 1111-1122
Vrsta rada: članak
Ključne riječi: aromaticity; ring currents; conjugated circuits; nonalternant benzenoids; hexabenzocoronene derivatives
( aromaticity; ring currents; conjugated circuits; nonalternant benzenoids; hexabenzocoronene derivatives )
Sažetak:
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.
Projekt / tema: 177-0000000-0884, 098-0982929-2917
Izvorni jezik: eng
Rad je indeksiran u
bazama podataka:
Current Contents Connect (CCC)
MEDLINE
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Kategorija: Znanstveni
Znanstvena područja:
Matematika,Kemija
URL Internet adrese: http://onlinelibrary.wiley.com/doi/10.1002/jcc.22941/abstract
Broj citata:
Altmetric:
DOI: 10.1002/jcc.22941
URL cjelovitog teksta:
Google Scholar: Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons
Upisao u CROSBI: dplavsic@irb.hr (dplavsic@irb.hr), 23. Vel. 2012. u 12:21 sati



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