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Pregled bibliografske jedinice broj: 341032

Numerical Kekule structures and Partitioning of Pi-Electrons to Pentagonal and Hexagonal Rings


Randić, Milan; Harold, Kroto; Vukičević, Damir
Numerical Kekule structures and Partitioning of Pi-Electrons to Pentagonal and Hexagonal Rings // Journal of chemical information and modeling, 47 (2007), 3; 897-904 doi:10.1021/ci600484u (međunarodna recenzija, članak, znanstveni)


Naslov
Numerical Kekule structures and Partitioning of Pi-Electrons to Pentagonal and Hexagonal Rings

Autori
Randić, Milan ; Harold, Kroto ; Vukičević, Damir

Izvornik
Journal of chemical information and modeling (1549-9596) 47 (2007), 3; 897-904

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

Ključne riječi
Kekule strucutres; perfect matchings; modeling

Sažetak
We calculated the partitioning of pi-electrons within individual pentagonal and hexagonal rings of fullerenes for a collection of fullerenes from C-20 to C-72 by constructing their Kekule valence structures and averaging the pi-electron content of individual rings over all Kekule valence structures. The resulting information is collected in Table 2, which when combined with the Schlegel diagram of fullerenes ( illustrated in Figure 7) uniquely characterizes each of the 19 fullerenes considered. The results are interpreted as the basic information on the distributions (variation) of the local (ring) pi-electron density.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija



POVEZANOST RADA


Projekt / tema
037-0000000-2779 - Diskretna matematika i primjene (Dragutin Svrtan, )
177-0000000-0884 - Diskretni matematički modeli u kemiji (Damir Vukičević, )

Ustanove
Prirodoslovno-matematički fakultet, Matematički odjel, Zagreb,
Prirodoslovno-matematički fakultet, Split

Autor s matičnim brojem:
Damir Vukičević, (256631)

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
  • MEDLINE


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