Enhanced dipole moments in trimetallic nitride template endohedral metallofullerenes with the pentalene motif

Jianyuan Zhang, Daniel W. Bearden, Tim Fuhrer, Liaosa Xu, Wujun Fu, Tianming Zuo, Harry C. Dorn

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

Although not found to date in empty-cage fullerenes, the fused pentagon motifs (pentalenes) are allowed in endohedral metallofullerenes (EMFs). We have found that members of the trimetallic nitride template (TNT) EMF Y 3N@C2n (n = 39-44) family that contain pentalene motifs exhibit significant dipole moments. This finding is predicted to be significant for other EMFs with a metal atom orientated toward the pentalene motif. Chromatographic retention data and computational results for Y 3N@C2-C78, Y3N@Cs-C 82, and Y3N@Cs-C84 are examples that pentalene groups lead to a significant induced dipole moment (∼1D). A special case is the Y3N@C2-C78 that contains two pentalenes in a relatively small cage. The 13C NMR spectrum for Y3N@C2-C78 exhibits strongly deshielded signals for the fullerene cage (155-170 ppm) supporting the presence of the pentalene motif. In addition, a lengthening of the covalent M-N bond in the internal M3N cluster is found for all reported TNT EMFs that contain one or two pentalene motifs.

Original languageEnglish (US)
Pages (from-to)3351-3354
Number of pages4
JournalJournal of the American Chemical Society
Volume135
Issue number9
DOIs
StatePublished - Mar 6 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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