Sc4C2@C80中前所未有的μ4-C2(6-)阴离子。
Unprecedented mu4-C2(6-) anion in Sc4C2@C80.
作者信息
Tan Kai, Lu Xin, Wang Chun-Ru
机构信息
State Key Laboratory of Physical Chemistry of Solid Surface & Center for Theoretical Chemistry, Departmental of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
出版信息
J Phys Chem B. 2006 Jun 15;110(23):11098-102. doi: 10.1021/jp0623995.
Metal carbide compound containing highly charged C2(q-) (q = 5, 6) moiety is rather scarce. We show by means of density functional calculations that an unprecedented mu4-C2(6-) anion can viably exist as an endohedral [Sc4C2]6+ cluster in the endofullerene Sc4C2@C80. The electronic structure, ionization energy, electron affinity, 13C NMR chemical shifts, vibrational frequencies, and electrochemical redox potentials of this unique endofullerene have been predicted to assist future experimental characterization.
含高电荷C2(q-)（q = 5, 6）部分的金属碳化物化合物相当稀少。我们通过密度泛函计算表明，一种前所未有的μ4-C2(6-)阴离子能够以富勒烯内包合物Sc4C2@C80中的内包[Sc4C2]6+簇的形式稳定存在。已预测这种独特的富勒烯内包合物的电子结构、电离能、电子亲和势、13C NMR化学位移、振动频率和电化学氧化还原电位，以辅助未来的实验表征。
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