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

Jiao H, Chen Z, Hirsch A, Thiel W (2002)

Publication Type: Journal article, Original article

Publication year: 2002

Journal

Physical Chemistry Chemical Physics Royal Society of Chemistry

Original Authors: Jiao H., Chen Z., Hirsch A., Thiel W.

Publisher: Royal Society of Chemistry

Book Volume: 4

Pages Range: 4916-4920

Journal Issue: 20

DOI: 10.1039/b205507d

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 CO, CO CS 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, CS, CS and CO are cage closed fullerenes. The calculated nucleus independent chemical shifts (NICS) of all these compounds are presented.

Authors with CRIS profile

Andreas Hirsch Lehrstuhl für Organische Chemie II

Involved external institutions

Max-Planck-Institut für Kohlenforschung (MPI KoFo) / Max Planck Institute for Coal Research DE Germany (DE)

How to cite

APA:

Jiao, H., Chen, Z., Hirsch, A., & Thiel, W. (2002). Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages? Physical Chemistry Chemical Physics, 4(20), 4916-4920. https://doi.org/10.1039/b205507d

MLA:

Jiao, Haijun, et al. "Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages?" Physical Chemistry Chemical Physics 4.20 (2002): 4916-4920.

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