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The isomer problem for fullerene derivatives: Structural proposals for C70H36

Abstract:

Calculations are performed on the optimal structures and relative stabilities of the experimentally identified but as yet uncharacterized C70H36 molecule. A model in which addition preserves nominal aromaticity is tested against semi-empirical MNDO calculations and found to be inadequate: large aromatic regions on the surface of the C70 cage would demand planarity and, hence, imply large steric strain. A structure with isolated double bonds in the polar caps and conjugation in a cyclopentaphe...

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Publication status:
Published

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
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Volume:
77
Issue:
1-3
Pages:
97-101
Publication date:
1996-02-05
DOI:
ISSN:
0379-6779
URN:
uuid:8ec0a633-962c-46ba-8719-dc308a048b27
Source identifiers:
45172
Local pid:
pubs:45172

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