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ENERGETICS AND ISOMERIZATION PATHWAYS OF A LOWER FULLERENE - THE STONE-WALES MAP FOR C-40

Abstract:
Graph-theoretical and semi-empirical quantum-chemical results are combined to give a picture of the energetics and isomerisations of a typical lower fullerene, C40. 38 of the 40 distinct fullerene isomers of C40 are connected by Stone-Wales (pyracylene) transformations; the isomer of lowest total energy (as calculated by the QCFF/PI method) has the smallest number of fused pentagon pairs, and elimination of pentagon adjacencies by successive pyracylene rearrangements takes all other connected C40 fullerenes downhill to the optimal isomer.
Publication status:
Published

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Publisher copy:
10.1039/ft9959101421

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS More from this journal
Volume:
91
Issue:
10
Pages:
1421-1423
Publication date:
1995-05-21
DOI:
EISSN:
1364-5455
ISSN:
0956-5000
Pubs id:
pubs:44889
UUID:
uuid:6c1665a2-5822-4335-94cb-7dd0633c170d
Local pid:
pubs:44889
Source identifiers:
44889
Deposit date:
2012-12-19

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