Web Release Date: July 22,
13C NMR Pattern of Sc3N@C68. Structural Assignment of the First Fullerene with Adjacent Pentagons
and
Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740 México D.F. 07000, México, and Institut für Physikalische Chemie und Elektrochemie, TU Dresden, D-01062 Dresden, Germany
Received: April 21, 2005
In Final Form: June 20, 2005
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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