MNDO study of boron-nitrogen analogues of buckminsterfullerene
Journal Article
·
· Journal of the American Chemical Society
- SUNY, Buffalo, NY (United States)
- SUNY, College at Fredonia, NY (United States); and others
An MNDO study of boron-nitrogen analogues of buckminsterfullerene is presented. The relative properties of (@C{sub 60}), (@B{sub 2}C{sub 58}), (@N{sub 2}C{sub 58}), (@BNC{sub 58}), (@C{sub 12}B{sub 24}N{sub 24}), and (@B{sub 30}N{sub 30}) are studied. The heats of formation of such 60-atom systems from benzene, naphthalene, and their BN analogues are compared. It is found that all these hybrids are approximately as stable as buckminsterfullerene. Surprisingly, it is predicted that (@B{sub 30}N{sub 30}) will be stable and should be relatively simple to synthesize from borazine. 20 refs., 2 figs., 3 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 457074
- Journal Information:
- Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 16 Vol. 114; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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