丙烯聚合用Z-N催化剂磺酰基亚胺内给电子体的吸附机理  

Adsorption mechanism of sulfonimide internal electron donor in Ziegler-Natta catalyst for propylene polymerization

作　　者：李晓玮 崔亮[2] 义建军[2] 程瑞华[1] 刘柏平[1] Li Xiaowei;Cui Liang;Yi Jianjun;Cheng Ruihua;Liu Boping(Laboratory of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;Synthetic Resin Department of Petrochemical Research Institute of PetroChina Co.,Ltd.,Beijing 100195,China)

机构地区：[1]华东理工大学化学工程联合国家重点实验室,上海市200237 [2]中国石油天然气股份有限公司石油化工研究院合成树脂实验室,北京市100195

出　　处：《合成树脂及塑料》2018年第6期1-9,共9页China Synthetic Resin and Plastics

基　　金：国家自然科学基金(21674036)

摘　　要：针对4种二(三氟甲基磺酰基)亚胺类新型高效内给电子体,通过Tinker软件进行构象分析,研究了N-(3-氯苯基)-二(三氟甲基磺酰基)亚胺(NCPFS)优势结构在MgCl_2的(110)晶面双Cl缺陷模型表面的Ti活性中心上吸附。结果表明:O与Mg的相互作用较F与Cl强;筛选出的9种稳定共吸附模型的吸附能为-98.3～-147.3 kJ/mol,其中,NCPFS在Mg的1位点上单齿吸附模型最稳定,其次为NCPFS在Mg的2位点上螯合吸附模型。Aiming at four new type and high efficiency bis-trifluoromethanesulfonimide electron donors,the adsorption types of N-(3-chlorophenyl)bis-trifluoromethanesulfonimide(NCPFS)on the Ti active center of defect model with two vacancies of chlorine on the MgCl2(110)crystalline facet were explored by the Tinker software.The results indicate that the interaction between O and Mg atoms is much stronger compared with F and Cl atoms.The adsorption energy of the screened nine adsorption models range from-98.3 kJ/mol to-147.3 kJ/mol.The monodentate adsorption model of NCPFS on the first active site of Mg is most stable and followed by chelate adsorption model of NCPFS on the second site of Mg.

关 键 词：丙烯聚合 齐格勒-纳塔催化剂 磺酰亚胺类内给电子体 构象分析 分子模拟 

分 类 号：TQ325.14[化学工程—合成树脂塑料工业]