摘要
We have studied the electronic structures in titanium alumohydride compounds （in which Al is five-coordinate） Cp2Ti（u-H）2AlH2NH3（Ⅱ）, Cp2Ti（u-H）2AlCl2H2O（Ⅲ） and Cp2Ti（u-H）2AlH3（Ⅳ） (coming from real molecules Cp2Ti（u-H）2AlH2N（CH3）2-CH2—)2（V）, Cp2Ti（u-H）2AlCl2O（C2H2）2（Ⅳ） and Cp2W（u-H）2Al（CH3）3（Ⅶ）, respectively) by CNDO/2 method and compared them with the electronic structure of Cp2Ti（u-H）2AlH2（Ⅰ） （in which Al is four-coordinate）. The results are in agreement with experiments. （1） Electronic structures in Ⅱ and Ⅲ. The results indicated that （i） the molecular orbitals which have large contribution to hydrogen bridge Ti（u-Hb）2Al in
