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Pi-Electron Currents in Fully Aromatic Benzenoids


Randić, Milan; Plavšić, Dejan; Vukičević, Damir
Pi-Electron Currents in Fully Aromatic Benzenoids // Journal of the indian chemical society, 88 (2011), 1; 13-23 (međunarodna recenzija, članak, znanstveni)


Naslov
Pi-Electron Currents in Fully Aromatic Benzenoids

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

Izvornik
Journal of the indian chemical society (0019-4522) 88 (2011), 1; 13-23

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

Ključne riječi
Pi-electron currents; Kekule structures

Sažetak
In view of different patterns of pi-electron density currents reported by ab initio calculations for cata and pericondensed compounds, we consider pi-electron currents of fully benzenoid cata-condensed tetrabenzoanthracene and peri-condensed dibenzopyrene in order to discern the pattern of ring currents in fully benzenoid hydrocarbons, rings of which have either pi- sextets or are „empty“ in the terminology of Clar. Our graph theoretical calculations of pi- electron currents is based on calculations of contributions from conjugated circuits of individual Kekulé valence structures of these molecules.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija



POVEZANOST RADA


Projekt / tema
037-0000000-2779 - Diskretna matematika i primjene (Dragutin Svrtan, )
098-0982929-2917 - Spektroskopija NMR i modeliranje bioaktivnih molekula (Dejan Plavšić, )
177-0000000-0884 - Diskretni matematički modeli u kemiji (Damir Vukičević, )

Ustanove
Prirodoslovno-matematički fakultet, Matematički odjel, Zagreb,
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