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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-9A6F-C Version Permalink: https://hdl.handle.net/11858/00-001M-0000-001A-339A-C
Genre: Journal Article

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 Creators:
Jiao, H. J.1, Author
Chen, Z. F.1, Author
Hirsch, A.1, Author
Thiel, W.2, Author           
Affiliations:
1Univ Erlangen Nürnberg, Inst Organ Chem, Henkestr 42, D-91054; Erlangen, Germany; Shanxi Normal Univ, Dept Chem, Linfen 041004, Peoples R China; Univ Rostock eV, Inst Organ Katalyseforsch, D-18055 Rostock, Germany;, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 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.

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Language(s): eng - English
 Dates: 2002
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 20452
DOI: 10.1039/B205507D
ISI: 000178767800011
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Alternative Title : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Pages: - Volume / Issue: 4 (20) Sequence Number: - Start / End Page: 4916 - 4920 Identifier: ISSN: 1463-9076