茂金属配合物[2,5-(Me_3Si)_2MeC_5H_2FeI(CO)_2]的电子结构研究  

Study on electronic structure of metallocene

作　　者：邝代治[1] 冯泳兰[1] 周秀中[2] 

机构地区：[1]衡阳师范学院化学系,湖南衡阳421008 [2]南开大学化学系,天津300071

出　　处：《分子科学学报》2003年第1期51-56,共6页Journal of Molecular Science

基　　金：湖南省自然科学基金资助项目(00JJY2010);湖南省教育厅科学基金重点资助项目(00A004)

摘　　要：　运用G98W程序,采用Lan12dz基组,对茂金属配合物[2,5-(Me3Si)2MeC5H2FeI(CO)2]进行从头算研究,探讨了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,以及一些前线分子轨道的组成特征等.结果表明,标题配合物在能量上可作为结构单元而稳定存在.该结构单元为茂金属配合物的合成、分子组装分析和催化活性研究提供理论依据.In this paper,electronic structures and properties of metallocene has been calculated by means of G98W package and taking Lan12dz basis set.The stabilities of the complexes,some of frontier molecular orbital energies, the populations of the atomic net charges in these complexes and the composition characteristics of some frontier mlecular orbitals have been investigated. The results show that the structure 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 synthesis of metallocene complexes,the analysis of the molecular assembly and the study of the active site of the complexes in catalytic system.

关 键 词：茂金属配合物 电子结构 从头算 稳定性 分了轨道能量 原子净电荷 [2 4-(Me3Si)2MeC5H2F3I(CO)2] 

分 类 号：O641.4[理学—物理化学] O641.121[理学—化学]