期刊论文

中文

计算机与应用化学

1001-4160

2003

20

1

83-87

10.3969/j.issn.1001-4160.2003.01.016

湖南省自然科学基金（00JJY2010）； 湖南省教育厅重点（00A004）资助项目；

本校为第一机构

运用G98W程序,采用Lah12dz基组,对茂金属配合物{(eta5-C5H5)MoX(CO)2[C(CH2)2CH2O]}(X:Cl、Br、I)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,因而能作为结构单元而存在.为茂金属配合物的合成、分子组装提供理论参考.

The electronic structures and properties of metallocene I [eta5 - C5H5)MoX (CO)2[C(CH2)2CH2O] | (X:Cl,Br,I) 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 these complexes and the composition characteristics of some frontier molecular 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...