Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages?

Jiao, H. J.; Chen, Z. F.; Hirsch, A.; Thiel, W.

doi:10.1039/B205507D

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Oxa- and thia-fullerenes (C₅₉O, C₅₉S): Closed or opened cages?

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Thiel, W.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Jiao, H. J., Chen, Z. F., Hirsch, A., & Thiel, W. (2002). Oxa- and thia-fullerenes (C₅₉O, C₅₉S): Closed or opened cages? Physical Chemistry Chemical Physics, 4(20), 4916-4920. doi:10.1039/B205507D.

Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-9A6F-C

Abstract

Novel structures of oxa- and thia-fullerenes at various oxidation states have been computed systematically for the first time. At the B3LYP/6-31G* density functional level of theory, the most stable C59O, C59O4 and C59S4- represent cage opened structures with an eight-membered-ring orifice, bearing C=O or C=S moieties and two fused five-membered rings. On the other hand, C59S, C59S2+ and C59O2+ are cage closed fullerenes. The calculated nucleus independent chemical shifts (NICS) of all these compounds are presented.