Naslov
Kekulenoid addition patterns for fullerenes and some lower homologs

Autori
Babić, Darko ; Došlić, Tomislav ; Klein, Douglas J. ; Misra, Anirban

Izvornik
Bulletin of the Chemical Society of Japan (0009-2673) 77 (2004), 11; 2003-2010

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

Ključne riječi
fullerenes; addition patterns; kekulenoid

Sažetak
The challenging problem of the enumeration and generation of addition patterns for fullerenes such that the remnant pi-network has a Kekulé structure (i.e., a nearest neighbor pairing pattern) is studied. A methodology to generate (and thence also to enumerate) these Kekulénoid addition patterns is described, and applied to several fullerenes of up to 36 carbons. Pólya-theoretic (coloring) pattern counts which ignore Kekulé structures are found to be much larger than the Kekulénoid-restricted counts. Evidence is marshaled for simple yet general approximate “asymptotic-flavored” formulas for the various counts. As a consequence, the number of Kekulénoid addition patterns C_NH_2m for buckminsterfullerene C_60 is estimated. Overall, this is but ≈0.1% of the Pólya-theoretic addition pattern counts for all numbers of addition sites.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA