13C NMR Pattern of Sc3N@C68. Structural Assignment of the First Fullerene with Adjacent Pentagons

J. Ulises Reveles,† Thomas Heine,*‡ and Andreas M. Köster†
Departamento de Qumica, Cinvestav, Avenida Instituto Politcnico Nacional 2508 A.P. 14-740 Mxico D.F. 07000, Mxico, and Institut fr Physikalische Chemie und Elektrochemie, TU Dresden, D-01062 Dresden, Germany
J. Phys. Chem. A, 2005, 109 (32), pp 7068–7072
DOI: 10.1021/jp052062n
Publication Date (Web): July 22, 2005
Copyright © 2005 American Chemical Society
†

 Cinvestav.

,
*

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

,
‡

 TU Dresden.

Abstract

Sc3N@C68 is assigned to isomer Sc3N@C68:6140 on the grounds of relative energies, geometrical data, and its 13C NMR pattern. Sc3N@C68:6140 is an endohedral fullerene where each Sc atom is coordinated to the center of an equatorial pentalene unit. Static and dynamic computer simulations explain the different point groups observed in NMR and X-ray experiments. Computed and experimental 13C NMR pattern are in close agreement except for one low-intensity signal. The competing isomer Sc3N@C68:6275 is found to be 409 kJ/mol less stable and shows a different 13C NMR pattern.

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History

  • Published In Issue August 18, 2005
  • Received April 21, 2005
    Revised June 20, 2005

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