Semiempirical calculations of C{sub 60} derivatives: Addition to double bonds radiating from a five-membered ring
Journal Article
·
· Journal of Physical Chemistry
- Experimental Station, Wilmington, DE (United States)
The electronic structures of C{sub 60} derivatives with one to five atoms added at adjacent double bonds radiating from a five-membered ring have been calculated with the PM-3 parametrization of the MNDO Hamiltonian. The calculations were done for n = 1-4 with H, F, and Cl and for n=5 with H. The stabilities of the C{sub 60} derivatives are predicted from the calculated energies. The isodesmic reactions of C{sub 60} with alkanes and perchloralkanes are predicted to become more exothermic with increase in the number of substituents and the length of the alkyl chain. The reactions of C{sub 60} with perfluoralkanes are not predicted to be exothermic due to the stable C-F bond in perfluoralkanes. Valence bond structures are presented on the basis of the calculated geometries and spin densities. These results are compared to ESR measurements. 40 refs., 10 figs., 3 tabs.
- OSTI ID:
- 263597
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 21 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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