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The Journal of Chemical Physics
Article . 1992 . Peer-reviewed
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Molecular graphs, point groups, and fullerenes

Authors: Manolopoulos, D; Fowler, P;

Molecular graphs, point groups, and fullerenes

Abstract

A general and convenient method is described by which one can obtain the point group, the 13C NMR pattern, and the number of IR- and Raman-active vibrations of any given fullerene structure directly from its molecular graph. The method is based on certain ‘‘topological’’ atomic coordinates, the Cartesian components of which in a topological principal axis system are proportional to the components of three selected eigenvectors of the adjacency matrix of the graph. Its practical utility lies in combination with existing theoretical results, including analytical molecular-orbital rules which predict two distinct families of closed-shell fullerenes and a systematic search which generates all known Cn fullerene graphs. The overall strategy is illustrated in an experimentally relevant application to the 24 distinct isolated-pentagon fullerene isomers of C84.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
261
Top 10%
Top 1%
Top 1%
Green
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