Pregled bibliografske jedinice broj: 36667
Correlation between strain energies of proper fullerenes and their topological invariants. Part 2. Fullerenes with isolated pentagons
Correlation between strain energies of proper fullerenes and their topological invariants. Part 2. Fullerenes with isolated pentagons // Fullerene science and technology, 7 (1999), 1; 1-15 doi:10.1080/10641229909350265 (međunarodna recenzija, članak, znanstveni)
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Naslov
Correlation between strain energies of proper fullerenes and their topological invariants. Part 2. Fullerenes with isolated pentagons
Autori
Ivanciuc, Ovidiu ; Babić, Darko ; Balaban, Alexandru, T.
Izvornik
Fullerene science and technology (1064-122X) 7
(1999), 1;
1-15
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
fullerenes ; QSPR ; IPR
Sažetak
By selecting 5 or 6 parameters from the 14 possible topological parameters referring to the disposition of the 5- and 6-membered rings around each edge in a proper fullerene with isolated pentagons, it is possible to obtain good correlations with calculated (MM+) energies of fullerenes. The correlations were tested on all isomers of IPR fullerenes with 94 to 100 carbon atoms, and standard deviations around 2.5 kcal/mol were obtained.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Citiraj ovu publikaciju:
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
