FULLERENE ISOMERS OF C-60 - KEKULE COUNTS VERSUS STABILITY

Citation
Sj. Austin et al., FULLERENE ISOMERS OF C-60 - KEKULE COUNTS VERSUS STABILITY, Chemical physics letters, 228(4-5), 1994, pp. 478-484
Citations number
34
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
228
Issue
4-5
Year of publication
1994
Pages
478 - 484
Database
ISI
SICI code
0009-2614(1994)228:4-5<478:FIOC-K>2.0.ZU;2-Z
Abstract
A count of Kekule structures for all 1812 distinct fullerene isomers o f C-60 shows that 20 isomers surpass the count of 12500 for icosahedra l C-60, and demonstrates the lack of correlation between molecular-orb ital indices of stability and raw Kekule counts for fullerenes. Analys is of Kekule structures in terms of benzenoid, cyclopentenoid and cycl opentadienoid rings reveals the source of the stability of icosahedral C-60 in a localised model to be the fact that uniquely amongst the 18 12 structural isomers it has a Fries Kekule structure where all hexago ns contain three double bonds and all pentagons none.