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Study on Electronic Structure of Metallocene[(eat5-C5 H4 R)Mo(CO)3 ]2 (R: SiMe3 ,Si2 Me5 )
Kuang Daizhi*,Feng Yonglan,Xu Jinsheng,Wang Jianqiu,Zhang Fuxing,Zhou Xiuzhong
Author NameAffiliationE-mail
Kuang Daizhi* Department of Chemistry, Hengyang Normal University, Hengyang 421008 hnkdz@yahoo.com.c 
Feng Yonglan Department of Chemistry, Hengyang Normal University, Hengyang 421008  
Xu Jinsheng Department of Chemistry, Hengyang Normal University, Hengyang 421008  
Wang Jianqiu Department of Chemistry, Hengyang Normal University, Hengyang 421008  
Zhang Fuxing Department of Chemistry, Hengyang Normal University, Hengyang 421008  
Zhou Xiuzhong Department of Chemistry, Nankai University, Tianjin 300071  
Abstract:
Electronic structures and properties of metallocene [(eat5-C5H4R)Mo(CO)3]2(R: SiMe3,Si2Me5) have been calculated by means of G98W package and taking Lanl2dz basis set. The stabilities of the complexes, some 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 and the analysis of the molecular assembly.
Key words:  Metallocene, ab initio, Electronic structure
FundProject:
茂金属配合物[(eat5-C5H4R)Mo(CO)3 ]2(R: SiMe3 ,Si2Me5)的电子结构研究
邝代治*,冯泳兰,许金生,王剑秋,张复兴,周秀中
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, Si2Me5)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.
关键词:  茂金属配合物  从头计算  电子结构
DOI:10.1088/1674-0068/16/1/59-63
分类号: