Influences of the substituents on the M–M bonding in Cp4Al4 and Cp2M2X2 (M = B, Al, Ga; Cp = C5H5, X = halogen)
作者： Feifei Lu , Xiaoyan Li , Zheng Sun , Yanli Zeng , Lingpeng Meng
DOI: 10.1039/C5DT01901J
关键词:
摘要: Although the geometries of Cp*4Al4 (Cp* = C5Me5) and Cp4Al4 (Cp C5H5) are similar, is more stable than Cp4Al4. Cp*2Al2I2 first complex involving an Al(II)–Al(II) bond to be supported by Cp-type ligands. In this work, stability C5H5), nature M–M bonding in Cp2M2X2 (M B, Al, Ga), influences X atom on bonds have been analyzed compared within framework atoms molecules (AIM) theory, electron localization function (ELF), energy decomposition analysis (EDA), natural orbital (NBO) analysis. The calculated results show that because H⋯H interactions between methyl groups same different Cp rings not Al–Al bonds. Cp2M2X2, B–B stronger Ga–Ga most consistent with covalent bonding, whereas metallic bonding. strengths increase sequence F, Cl, Br, I, decrease I. change tendencies arise from M.
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