Electronic properties and 13C NMR structural study of Y 3N@C88

Wujun Fu, Jianyuan Zhang, Hunter Champion, Tim Fuhrer, Hugo Azuremendi, Tianming Zuo, Jianfei Zhang, Kim Harich, Harry C. Dorn

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Abstract

In this paper, we report the synthesis, purification, 13C NMR, and other characterization studies of Y3N@C88. The 13C NMR, UV-vis, and chromatographic data suggest an Y 3N@C88 having an IPR-allowed cage with D 2(35)-C88 symmetry. In earlier density functional theory (DFT) computational and X-ray crystallographic studies, it was reported that lanthanide (A3N)6+ clusters are stabilized in D 2(35)-C88 symmetry cages and have reduced HOMO-LUMO gaps relative to other trimetallic nitride endohedral metallofullerene cage systems, for example, A3N@C80. In this paper, we report that the nonlanthanide (Y3N)6+ cluster in the D2(35)- C88 cage exhibits a HOMO-LUMO gap consistent with other lanthanide A3N@C88 molecules based on electrochemical measurements and DFT computational studies. These results suggest that the reduced HOMO-LUMO gap of A3N@C88 systems is a property dominated by the D2(35)-C88 carbon cage and not f-orbital lanthanide electronic metal cluster (A3N)6+ orbital participation.

Original languageEnglish (US)
Pages (from-to)4256-4259
Number of pages4
JournalInorganic Chemistry
Volume50
Issue number10
DOIs
StatePublished - May 16 2011
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Fu, W., Zhang, J., Champion, H., Fuhrer, T., Azuremendi, H., Zuo, T., Zhang, J., Harich, K., & Dorn, H. C. (2011). Electronic properties and 13C NMR structural study of Y 3N@C88. Inorganic Chemistry, 50(10), 4256-4259. https://doi.org/10.1021/ic101772d