Study on electronic structure, chemical bond and vibration spectrum of metallo- cene [ (Me_5Si_2C_5H_4)MoBz(CO)_3]

Electronic structures and properties of metallocene[ ( Me5Si2C5H4 ) MoBz( CO)3 ] has been calculated by means of G98W package and taking Lanl2dz basis set. The stabilities of the complexes, some of frontier molecular orbital energies, the populations of the atomic net charges in the complex and the composition characteristics of some frontier molecular orbitals have been investigated. The results show that the structure units of the title complex are energetically stable and they may exist as building blocks. Some results obtained may be useful as references for the synthesis of metallocene complexes,the analysis of the molecular assembly. In this study, ab initio calculation of vibration spectrum of the title complexes has been performed, comparsion with the experimental results,we succeed in assignment of normal modes of the fundamental frequency of the complexes. We have also scaled theoretical frequencies empirically.