【摘要】 采用ＣＮＤＯ／２法计算了乙烯在Ｚｉｅｇｌｅｒ－Ｎａｔａ催化剂主体ＴｉＣｌｎ（ｎ＝４，３，２）上的配位活化机理．计算结果表明，三价钛（Ｔｉ３＋）较四价钛（Ｔｉ４＋）和二价钛（Ｔｉ２＋）更有利于乙烯的配位活化．通过分子轨道能级、轨道特征以及Ｍｕｌｉｋｅｎ约化重叠集居等数据，分析了为何Ｔｉ３＋较Ｔｉ４＋和Ｔｉ２＋更有利于乙烯配位活化这一实验现象．更多还原

【Abstract】 The polymerization mechanism of ethylene coordinated on Ziegler Natta type catalyst TiCl n (n=4,3,2) has been performed in this paper by using semiemperical molecular orbitals CNDO/2 method. The results of calculation indicates that three valences titanium ion (Ti 3+ ) is more suitable for the coordination activation of ethylene with four valences titanium ion (Ti 4+ ) and two valences titanium ion (Ti 2+ ) . The activation mechanism, which Ti 3+ is more suitable for the coordination activation of ethylene with Ti 4+ and Ti 2+ is analyzed in terms of MO energies, MO characters and Mulliken reduced overlap populations.更多还原