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Fullerene derivatives. Comparative theoretical study of C60O and C60CH2

โœ Scribed by Krishnan Raghavachari; Carlos Sosa

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
478 KB
Volume
209
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Semi-empirical, ab initio Hartrce-Fock, and density functional studies (including gradient corrections) on the structures and stabilities of C,O and C&H2 are reported. Two low-energy isomers are found for both compounds which are roughly comparable in energy. These are obtained by bridging across the two different C-C bonds in Cm. The interconversion pathway between the two isomers has been studied for CWO. The corresponding energy barrier is large suggesting that it should be possible to isolate both isomers.

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