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RELATIVE STABILITIES OF C-76 ISOMERS - A NUMERICAL TEST OF THE FULLERENE ISOLATED-PENTAGON RULE

Abstract:

C76 has 19151 possible fullerene structural isomers of which up to 55 are compatible with the experimental 19-line 13C NMR spectrum, but only two have isolated pentagons. Calculations of the relative energies of all 55 candidates within the semi-empirical QCFF/PI model pick out the isolated-pentagon D2 isomer as the structure of lowest energy for C76, confirming previous calculations and providing support for the isolated-pentagon rule. Energy differences between isomers of C76 are interprete...

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Published

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
226
Issue:
1-2
Pages:
219-225
Publication date:
1994-08-12
DOI:
ISSN:
0009-2614
URN:
uuid:9005100b-7c25-43f4-9132-8830011ec65e
Source identifiers:
44595
Local pid:
pubs:44595

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