THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(Ⅱ) CATALYSTS:A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD  

作　　者：李化毅 

机构地区：[1]Joint Laboratory of Polymer Science and Materials,Key Laboratory of Engineering Plastics,Institute of Chemistry,the Chinese Academy of Sciences

出　　处：《Chinese Journal of Polymer Science》2009年第5期711-717,共7页高分子科学（英文版）

基　　金：supported by the National Science Foundation of China(Nos20334030,50703044 and 20734002)

摘　　要：Bis(imino)pyridyl Fe(Ⅱ) complexes are important catalysts in ethylene oligomerization for preparingα-olefins. The metal net charge-activity relationship of bis(imino)pyridyl Fe(Ⅱ) complexes was investigated by molecular mechanics (MM) and net charge equilibration(QEq) method with modified Dreiding force field.It was found that metal net charge was in reverse ratio to ethylene oligomerization activity.Electron-donor substituents with less steric hindrance to the central metal were favorable to Fe complex act...Bis(imino)pyridyl Fe(Ⅱ) complexes are important catalysts in ethylene oligomerization for preparingα-olefins. The metal net charge-activity relationship of bis(imino)pyridyl Fe(Ⅱ) complexes was investigated by molecular mechanics (MM) and net charge equilibration(QEq) method with modified Dreiding force field.It was found that metal net charge was in reverse ratio to ethylene oligomerization activity.Electron-donor substituents with less steric hindrance to the central metal were favorable to Fe complex act...

关 键 词：Ethylene OLIGOMERIZATION Fe catalyst Molecular mechanics（MM） Net charge equilibration（QEq）. 

分 类 号：O631.3[理学—高分子化学]