THE FACTORIZATION OF BUCKMINSTERFULLERENE INTO CYCLOCARBON COMPONENTS

Authors
Citation
Jd. Crane, THE FACTORIZATION OF BUCKMINSTERFULLERENE INTO CYCLOCARBON COMPONENTS, Computers & chemistry, 19(1), 1995, pp. 1-9
Citations number
15
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
ISSN journal
00978485
Volume
19
Issue
1
Year of publication
1995
Pages
1 - 9
Database
ISI
SICI code
0097-8485(1995)19:1<1:TFOBIC>2.0.ZU;2-N
Abstract
The algorithm CYCLO-60 dagger has been used to compute the structures of all 158 different factorizations of buckminsterfullerene (I-h-C-60) into cyclocarbon components, where a cyclocarbon is defined as a mono cyclic ring of carbon atoms. This algorithm identifies all solutions b y systematically assigning each of the 32 faces of I-h-C-60 cage to on e of two domains. The algorithm is structured to maximize the speed of this computational process by minimizing the total number of permutat ions that need to be considered. Of the 158 factorizations, 42 are mad e up of combinations of cyclocarbons of a reasonable size (C-n; n grea ter than or equal to 12). These solutions are of interest as they sugg est suitable precursor molecules for the directed synthesis of I-h-C-6 0 and its heterofullerene and endohedral derivatives under relatively mild experimental conditions.