合成材料老化与应用2017，Vol.46Issue(5)：40-42,103,4.
不同茂金属化合物结构优化分析
Optimizing Analysis of the Structures of Different Metallocene Compounds
摘要
Abstract
The metallocene compounds which based on Cp2ZrCl2(dichloro zirconocene),could optimizing the structures the ligands,which is formed by introduction of cyclopentadienyl groups to the different alkyl groups by DFT ( density inverse function theory) ,and analysing the differences in the optimization process. The experimental results showed that when n-butyl was introduced into cyclopentadienyl groups,the energy change was lower than that of Cp2 ZrCl2 ,and the energy change was increased when the other alkyl groups were introduced. Furthermore,the displacement and gradient were the least by introducing the ethyl groups,while the situation of n-butyl groups were opposite. When the n-butyl groups were introduced into cyclopentadienyl,the structural optimization speed was fas-ter than that of ethyl groups,and the structural convergence was better.关键词
茂金属化合物/密度反函数理论/烷基Key words
metallocene compounds/DFT/alkyl分类
化学化工引用本文复制引用
王海,张鹏,李忠..不同茂金属化合物结构优化分析[J].合成材料老化与应用,2017,46(5):40-42,103,4.基金项目
中石油科技管理部项目(2011A-2104) （2011A-2104）
