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Pregled bibliografske jedinice broj: 341032

Časopis

Autori: Randić, Milan; Harold, Kroto; Vukičević, Damir
Naslov: Numerical Kekule structures and Partitioning of Pi-Electrons to Pentagonal and Hexagonal Rings
( Numerical Kekule structures and Partitioning of Pi-Electrons to Pentagonal and Hexagonal Rings )
Izvornik: Journal of chemical information and modeling (1549-9596) 47 (2007), 3; 897-904
Vrsta rada: članak
Ključne riječi: Kekule strucutres; perfect matchings; modeling
( 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.
Projekt / tema: 037-0000000-2779, 177-0000000-0884
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
Broj citata:
Altmetric:
DOI: 10.1021/ci600484u
URL cjelovitog teksta:
Google Scholar: Numerical Kekule structures and Partitioning of Pi-Electrons to Pentagonal and Hexagonal Rings
Upisao u CROSBI: vukicevi@pmfst.hr (vukicevi@pmfst.hr), 6. Svi. 2008. u 21:57 sati



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