A proposal on an index of activities and selectivities of olefin polymerization catalysts by using 'paired interacting orbitals (PIO)' analysis
A proposal on an index of activities and selectivities of olefin polymerization catalysts by using 'paired interacting orbitals (PIO)' analysis
复制标题
利用“成对相互作用轨道（PIO）”分析提出烯烃聚合催化剂活性和选择性指数的建议
DOI：
10.1163/156856702760346905
复制
发表时间：
2002
影响因子：
3.3
通讯作者：
A. Shiga
中科院分区：
文献类型：
--
作者：
A. Shiga
[Oh-CH 3 MCl 4]m上的烯烃插入和链转移（M = Ti，Zr，m =-1，-2：Ziegler-Natta催化剂的模型）和[Td-CH 3 ML 2]m（M = Ti，Zr; L = Cl，Cp m = 0，+1：茂金属催化剂的模型）通过Fujimoto等人提出的配对相互作用轨道（PIO）进行分析。聚合活性，丙烯插入的分子量和区域选择性通过使用所有PIO的总重叠群体作为催化反应的指数而容易地预测。
Olefin insertion and chain transfer to monomer on [Oh-CH3MCl4]m(M = Ti, Zr, m = –1, –2: models of Ziegler-Natta catalysts) and [Td-CH3ML2]m(M = Ti, Zr; L = Cl, Cp m = 0, +1: models of metallocene catalysts) were analyzed by paired interacting orbitals (PIO) proposed by Fujimoto et al. Polymerization activities, molecular weights and regioselectivities of propylene insertion were easily predicted by using the total overlap population of all PIOs as an index of catalytic reactions.