Reveles J Ulises, Heine Thomas, Köster Andreas M
Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740 México D.F. 07000, México.
J Phys Chem A. 2005 Aug 18;109(32):7068-72. doi: 10.1021/jp052062n.
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.
基于相对能量、几何数据及其13C NMR谱图，Sc3N@C68被归为异构体Sc3N@C68:6140。Sc3N@C68:6140是一种内包富勒烯，其中每个Sc原子与一个赤道并五苯单元的中心配位。静态和动态计算机模拟解释了在NMR和X射线实验中观察到的不同点群。除了一个低强度信号外，计算得到的和实验测得的13C NMR谱图非常吻合。发现竞争异构体Sc3N@C68:6275的稳定性低409 kJ/mol，并且显示出不同的13C NMR谱图。
