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  Theoretical study of buckminsterfullerene derivatives C60Xn (X=H, F; n=2, 36, 60)

Bakowies, D., & Thiel, W. (1992). Theoretical study of buckminsterfullerene derivatives C60Xn (X=H, F; n=2, 36, 60). Chemical Physics Letters, 192(2-3), 236-242. doi:10.1016/0009-2614(92)85458-M.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E041-5 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E042-3
Genre: Journal Article

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 Creators:
Bakowies, Dirk1, Author
Thiel, Walter1, Author           
Affiliations:
1Theoretische Chemie, Universität Wuppertal, D-5600 Wuppertal 1, Germany, ou_persistent22              

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 Abstract: Semi-empirical SCF calculations at the MNDO, AM1, and PM3 levels are reported for the title compounds. The predicted relative stabilities are discussed for all 18 clusters studied. The calculated equilibrium geometries and vibrational spectra are presented for C60X36(Th) and C60X60(Ih). Contrary to a previous suggestion, C60H60 and C60F60 prefer an icosahedral Ih structure over a distorted I structure. The calculated bond dissociation enthalpies, equilibrium bond lengths, and vibrational frequencies indicate a reduced C–X bond strength in C60X60(Ih).

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Language(s): eng - English
 Dates: 1992-02-101992-02-271992-05-01
 Publication Status: Issued
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/0009-2614(92)85458-M
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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: - Volume / Issue: 192 (2-3) Sequence Number: - Start / End Page: 236 - 242 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241