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Fullerene derivatives. Comparative theoretical study of C60O and C60CH2

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
209
Issue
3
Identifiers
DOI: 10.1016/0009-2614(93)80097-9

Abstract

Abstract Semi-empirical, ab initio Hartree—Fock, and density functional studies (including gradient corrections) on the structures and stabilities of C 60CH 2 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 C 60. The interconversion pathway between the two isomers has been studied for C 60O. The corresponding energy barrier is large suggesting that it should be possible to isolate both isomers.

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