Sc3N@C68: Folded pentalene coordination in an endohedral fullerene that does not obey the isolated pentagon rule

Marilyn M. Olmstead, Hon Man Lee, James C. Duchamp, Steven Stevenson, Daniela Marciu, Harry C. Dorn, Alan L. Balch

Research output: Contribution to journalArticle

159 Citations (Scopus)

Abstract

Breaking the rule: The structure of Sc3N@C68·[N11(OEP)] ·2C6H6 has been determined by single-crystal X-ray diffraction. The fullerene cage exists as an isomer with D3 symmetry (see picture), as initially predicted by density functional calculations. The scandium atoms are located over the centers of three pentalene units within the three-cornered carbon cage, which cannot obey the isolated pentagon rule. OEP=Octaethylporphyrinate.

Original languageEnglish
Pages (from-to)900-903
Number of pages4
JournalAngewandte Chemie - International Edition
Volume42
Issue number8
DOIs
Publication statusPublished - 2003 Feb 24

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Scandium
Fullerenes
Isomers
Density functional theory
Carbon
Single crystals
X ray diffraction
Atoms

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Olmstead, Marilyn M. ; Lee, Hon Man ; Duchamp, James C. ; Stevenson, Steven ; Marciu, Daniela ; Dorn, Harry C. ; Balch, Alan L. / Sc3N@C68 : Folded pentalene coordination in an endohedral fullerene that does not obey the isolated pentagon rule. In: Angewandte Chemie - International Edition. 2003 ; Vol. 42, No. 8. pp. 900-903.
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Sc3N@C68 : Folded pentalene coordination in an endohedral fullerene that does not obey the isolated pentagon rule. / Olmstead, Marilyn M.; Lee, Hon Man; Duchamp, James C.; Stevenson, Steven; Marciu, Daniela; Dorn, Harry C.; Balch, Alan L.

In: Angewandte Chemie - International Edition, Vol. 42, No. 8, 24.02.2003, p. 900-903.

Research output: Contribution to journalArticle

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