【摘要】 运用G98W ,采用Lanl2dz基组 ,对茂金属配合物 [(eat5 C5H4R)Mo(CO) 3 ]2 (R :SiMe3 ,Si2 Me5)进行从头算研究 ,探讨配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律 ,以及一些前沿分子轨道的组成特征等 ,结果表明 ,标题配合物结构在能量上是稳定的 ,作为结构单元而存在 .更多还原

【Abstract】 Electronic structures and properties of metallocen e \[( eat 5 C 5H 4R)Mo(CO) 3\] 2 (R: SiMe 3,Si 2Me 5) have been calcul ated by means of G98W package and taking Lanl2dz basis set. The stabilities of t he complexes, some frontier molecular orbital energies, the populations of the a tomic net charges in these complexes and the composition characteristics of some frontier mlecular orbitals have been investigated.The results show that the str ucture units of the title complexes are energetically stable and they may exist as building blocks.Some results obtained may be useful as references for the syn thesis of metallocene complexes and the analysis of the molecular assembly. 2 (R: SiMe 3,Si 2Me 5) have been calcul ated by means of G98W package and taking Lanl2dz basis set. The stabilities of t he complexes, some frontier molecular orbital energies, the populations of the a tomic net charges in these complexes and the composition characteristics of some frontier mlecular orbitals have been investigated.The results show that the str ucture units of the title complexes are energetically stable and they may exist as building blocks.Some results obtained may be useful as references for the syn thesis of metallocene complexes and the analysis of the molecular assembly. [WT5HZ更多还原