Achieving stable hyperearbon CB62--based cluster-assembled complexes: A general strategy

作者：Yang Li Ming; He Hai Peng; Ding Yi Hong^*; Sun Chia Chung

来源：Organometallics, 2008, 27(8): 1727-1735.

DOI：10.1021/om7008588

A general strategy for designing stable hypercarbon CB62--based cluster-assembled compounds CpM(CB6)(q-) (M = Li, Na, K, Be, Mg, and Ca) is proposed. This approach takes advantage of (1) the extra stability of a rigid organic aromatic Cp- deck, (2) the electrostatic interactions, (3) charge transfer based on orbital interaction, and (4) the good electronic match between the CB62- and CpM fragments. The nature and origin of various sandwich-type interactions and the requirements and technologies of the sandwiching decks' assembly and stabilization are generally classified and comprehensively revealed. The quite crucial to per-form fusion stability investigation is performed by comprehensive thermodynamic stability calculations. The electrostatic and orbital interactions and charge transfer in our designed hypercarbon complexes CpM(CB6)(q-) are revealed by detailed NBO analysis, orbital characterization, and frontier molecular orbital theory. Detailed analysis and comparison of the intrinsic difference of cluster-assembled compounds between hypercarbon phC CB62- and pentaatomic ptC CAl42- are performed.

• 出版日期2008-4-28
• 单位吉林大学