文献类型：期刊文献

中文题名：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

英文题名：Adsorption mechanism of sulfonimide internal electron donor in Ziegler-Natta catalyst for propylene polymerization

作者：李晓玮[1];崔亮[2];义建军[2];程瑞华[1];刘柏平[1]

机构：[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

年份：2018

卷号：35

期号：6

起止页码：1

中文期刊名：合成树脂及塑料

外文期刊名：China Synthetic Resin and Plastics

收录：CSTPCD;;Scopus;北大核心:【北大核心2017】；

基金：国家自然科学基金(21674036)

语种：中文

中文关键词：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

外文关键词：propylene polymerization;Ziegler-Natta catalyst;sulfonimide internal electron donor;conformational analysis;molecule simulation

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.