摘要
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。
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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2004年第2期259-262,共4页
Computers and Applied Chemistry
基金
湖南省自然科学基金(00JJY2010)
湖南省教育厅重点资助项目(00A004)
