作者：Tianzhu Zhang, Dawei Guo, Suyun Jie, Wen-Hua Sun*, Ting Li, and Xiaozhen Yang*
关键字：quantum mechanics; molecular mechanics; charge equilibration; salicylaldiminato Ni (II) complexes; polymerization activity
论文来源：期刊
具体来源：Journal of Polymer Science Part A, 2004, 429: 4765–4774
发表时间：2004年
A means of correlation between the activity and the net charge, the metal
atom net charge correlation (MANCC), which was successful in the activity prediction
of the early-transition metal catalysts, has been used to study the catalytic activities of
salicylaldiminato Ni(II) complexes, the late-transition metal catalysts, in olefin polymerization
or oligomerization. A comparison with the available quantum mechanics/
molecular mechanics (QM/MM) calculation data suggests that even without a detailed
mechanism, MANCC results mostly agree with QM/MM calculation data regarding
insertion barrier data and enthalpy change. Eight experimental complexes were further
built up by modeling; their catalytic activities predominantly increased in line with
the net charges on the metal atoms. The same results were obtained for the other four
complexes synthesized in the present work.