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  Fullerenes Cn36 (n = 0,2+, 2−) and their B- and N-doped analogues

Chen, Z., Jiao, H., Hirsch, A., & Thiel, W. (2000). Fullerenes Cn36 (n = 0,2+, 2−) and their B- and N-doped analogues. Chemical Physics Letters, 329(1-2), 47-51. doi:10.1016/S0009-2614(00)00916-7.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-286C-8 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-286D-6
Genre: Journal Article

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 Creators:
Chen, Zhongfang1, 2, Author           
Jiao, Heijun2, Author
Hirsch, Andreas2, Author
Thiel, Walter1, Author           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Institut für Organische Chemie, Universität Erlangen-Nürnberg, D-91054 Erlangen, Germany, ou_persistent22              

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 Abstract: The small fullerenes, Cn36 (n = 0,2+, 2−) and their heteroanalogues (C6N30, C30B6, C24N12 and C24B12) have been investigated at the density functional B3LYP/6-31G* level of theory. The aromaticity of these systems was characterized systematically by using the computed nucleus independent chemical shifts values at the cage center and also at the center of individual rings. The hydrogenation product, C36H36, may be experimentally observable considering the calculated strain energy.

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Language(s): eng - English
 Dates: 2000-08-022000-06-272000-10-132000-10-13
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/S0009-2614(00)00916-7
 Degree: -

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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
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Publ. Info: Amsterdam : North-Holland
Pages: 5 Volume / Issue: 329 (1-2) Sequence Number: - Start / End Page: 47 - 51 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241