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Quantum Chemical Study of the Reactivity of C 60 HR and C 60 (CHR) Derivatives

✍ Scribed by Amat, Montserrat Cases; Lier, Gregory Van; Solà, Miquel; Duran, Miquel; Geerlings, Paul

Book ID
125901304
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
127 KB
Volume
69
Category
Article
ISSN
0022-3263

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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 th