ISSN:
0040-5744
Keywords:
Key words: Stability of fullerenes
;
AM1 method
;
Topological parameters
;
Fused 5-membered rings
;
Abutting bond
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113841
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