论文部分内容阅读
运用G98W,采用Lanl2dz 基组,对茂金属配合物[(eta~5-C_5H_4Si_2Me_5)MoEt(CO)_3]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较稳定的,作为结构单元而存在。为茂型金属配合物的合成、分子组装与结构研究提供理论基础。
The ab initio study of the metallocene complex [(eta ~ 5-C_5H_4Si_2Me_5) MoEt (CO) _3] using G98W and Lanl2dz basis sets has been carried out to investigate the stability of the structural unit of the complex, the molecular orbital energy and the net atomic charge Regularity and compositional features of some leading molecular orbital, the results show that the title complex structure is relatively stable in energy and exists as a structural unit. It provides theoretical basis for the synthesis, molecular assembly and structure study of metallocene metal complexes.