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π-Electron Currents in Larger Fully Aromatic Benzenoids


Randić, Milan; Vukičević, Damir; Novič, Marjana; Plavšić, Dejan
π-Electron Currents in Larger Fully Aromatic Benzenoids // International journal of quantum chemistry, 112 (2012), 12; 2456-2462 doi:10.1002/qua.23266 (međunarodna recenzija, članak, znanstveni)


Naslov
π-Electron Currents in Larger Fully Aromatic Benzenoids

Autori
Randić, Milan ; Vukičević, Damir ; Novič, Marjana ; Plavšić, Dejan

Izvornik
International journal of quantum chemistry (0020-7608) 112 (2012), 12; 2456-2462

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
π-electron currents; Conjugated circuits; Fully aromatic benzenoids; Aromatic sextet

Sažetak
Recently we have reported on calculation of π-electron ring currents in several smaller fully benzenoid hydrocarbons having up to eight fused benzene rings and five Clar π-aromatic sextets. In contrast to early HMO ring current calculations and more recent ab initio calculations of π-electron density our current calculations are based on a graph theoretical model in which contributions to ring currents comes from currents associated with individual conjugated circuits. In this contribution we consider several larger fully benzenoid hydrocarbons having from 9-13 fused rings and from six or seven π-aromatic sextets.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija



POVEZANOST RADA


Projekt / tema
098-0982929-2917 - Spektroskopija NMR i modeliranje bioaktivnih molekula (Dejan Plavšić, )
177-0000000-0884 - Diskretni matematički modeli u kemiji (Damir Vukičević, )

Ustanove
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Split

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Uključenost u ostale bibliografske baze podataka:


  • CA Search (Chemical Abstracts)


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