Study on electronic structure of metallocene[(eta~5-C_5H_4Si_2Me_5)MoEt(CO)_3]

Electronic structures and properties of metallocene[(eta~5-C_5 H_4 Si_2 Me_5)MoEt(CO)_3]have been calculated bymeans of G98W package and taking Lanl2dz basis set.The stabilities of the complexes,some of frontier molecular orbitalenergies,the populations of the atomic net charges in the complex and the composition characteristics of some frontier mo-lecular orbitals have been investigated.The results show that the structure units of the title complex are energetically stableand they may exist as building blocks.Some results obtained may be useful as references for the synthesis of metallocenecomplexes,the analysis of the molecular assembly.