中文摘要：

对反夹心配合物[Y—C8H8—Y]2＋和L[Y—C8H8—Y]L（L=F,Cl,Br,I,Cp）进行了理论研究.计算结果表明,反夹心配合物的单态异构体为基态,异构化稳定性较好.[Y—C8H8—Y]2＋和L[Y—C8H8—Y]L（L=Cl,Br,I）中含有明显的穿透C8H8配体中心孔洞的Y—Y金属键,而在F[Y—C8H8—Y]F中Y—Y键较弱.此外,多层夹心配合物Cp[Y—C8H8—Y]Cp（Cp=C5H5）中也含有穿透中心配体的Y—Y金属键;另外,Y—Y键越强配合物的解离能越大,这种穿透配体的成键对于反夹心配合物的稳定性具有显著的贡献.

英文摘要：

The inverse sandwiches [Y—C8H8—Y]2＋and L[Y—C8H8—Y]L（ L = F,Cl,Br,I） were theoretically investigated. The calculated results show that the singlet isomers with inverse sandwich configuration are the ground states, which are relatively stable against isomerization. [Y—C8H8—Y]2＋and L[Y—C8H8—Y]L（ M=Cl,Br,I） have distinct Y—Y metallic bond passing through the center hole of C8H8 ligand,yet the Y—Y interaction in F[Y—C8H8—Y]F is very weak. Besides,the multiple-decker sandwich Cp[Y—C8H8—Y]Cp（ Cp =C5H5） also has Y—Y metallic bond passing through the center ligand. The results also show that the stronger the Y—Y bond is,the higher the dissociation energy of coordinated complex is. The bond passing through the ligand makes a noticeable contribution to the stability of inverse sandwiches.