ISSN:
0040-5744
Schlagwort(e):
Key words: Stability of fullerenes
;
AM1 method
;
Topological parameters
;
Fused 5-membered rings
;
Abutting bond
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary. By semi-empirical molecular orbital calculations stability of fullerenes was analyzed in terms of topological parameters, such as the number of special fragments and the number of three types of abutting bonds between two 5-membered rings. Relative stability was compared by AM1 method for all spectrally distinct closed-shell isomers of C36 and C40 fullerenes, and for some closed-shell isomers of C60 fullerene. Molecular geometries of these fullerenes were also optimized. Their relative stabilities were well explained by the instability of abutting bonds.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01113841
Permalink