周期密度泛函理论研究1,3-二醚类内给电子体在β-MgCl2（110）面吸附过程

Periodic DFT Study on Donor of 1,3-diether Interactions with β-MgCl2（110） Surface

本文利用基于周期性密度泛函理论的的量子力学从头计算方法对1,3-二醚类内给电子体在β-MgCl 2(110)面上的吸附作用进行了研究。通过模拟计算其吸附能,键长和键角,发现1,3-二醚在β-MgCl 2(110)面上吸附有三种稳定状态,分别是:螯合配位,双层双点配位和错位双层双点配位三种构象,其中螯合配位构象为最稳定构象,我们研究发现螯合构象中1,3-二醚分子平面与β-MgCl 2(110)面Cl-Mg-Cl较长对角线平行时,具有最稳定构象,本文研究结果将对探索Ziegler-Natta催化剂的微观结构具有指导意义。

Using periodic DFT,the present study evaluated the interactions of donor with MgCl 2 surface.The selected donor was 1,3-dimethoxy-2,2-dimethylpropane.The absorption energy,distance of Mg-O,and angle of C-O-C and C-C-C were obtained fromβ-MgCl 2(110)surface.Three stable structures were chelate coordination,zip coordination and obliquezip coordination modes.The chelate coordination mode was the most stable structure.The 1,3-diether rotating onβ-MgCl 2(110)surface was also explored,when 1,3-diether was paralleling to the longer diagonal of Cl-Mg-Cl onβ-MgCl 2(110)surface,the state was the most stable structure.The results of the present work was utilizable in heterogeneous Ziegler-Natta olefin polymerization catalysis.