C_(2)对称噻吩衍生茂锆催化剂的合成及丙烯聚合活性的理论研究  

Synthesis of C_(2)-symmetry Thiophene-derived Zirconocene Catalysts and Theoretical Study of Propylene Polymerization Activity

作　　者：鲁赟 蔺隆 张德志[3] 雷珺宇 王科峰[2] 张蔚 庄俊鹏 周晨光 郝海军 Lu Yun;Lin Long;Zhang Dezhi;Lei Junyu;Wang Kefeng;Zhang Wei;Zhuang Junpeng;Zhou Chenguang;Hao Haijun(College of Chemistry,Beijing University of Chemical Technology,Beijing 100029;Petrochemical Research Institute,PetroChina Company Limited,Beijing 102200;PetroChina Harbin Petrochemical Company,Harbin 150056,China)

机构地区：[1]北京化工大学化学学院,北京100029 [2]中国石油天然气股份有限公司石油化工研究院,北京102200 [3]中国石油天然气股份有限公司哈尔滨石化分公司,黑龙江哈尔滨150056

出　　处：《广东化工》2023年第24期10-13,9,共5页Guangdong Chemical Industry

摘　　要：本文合成了三种手性茂锆金属催化剂:[二甲基硅双(2,5-二甲基-3-苯基环戊二烯基[2,3-b]噻吩)]二氯化锆(Ⅰ)、[二甲基硅双(2,5-二甲基-3-(4-甲氧基苯基)环戊二烯基[2,3-b]噻吩)]二氯化锆(Ⅱ)、[二甲基硅双(2,5-二甲基-3-(4-叔丁基苯基)环戊二烯基[2,3-b]噻吩)]二氯化锆(Ⅲ),运用^(1)H NMR和^(13)C NMR等手段对其进行了结构表征,并将其负载于Si O_(2)之上。为了从理论层面上揭示所合成催化剂的催化活性,本文尝试使用Gaussian09软件计算茂金属催化剂的活性,对茂金属催化等规聚丙烯反应的前两步进行了理论计算。In this thesis,three chiral metallocene catalysts were synthesized:[dimethylsilylbis(2,5-dimethyl-3-phenylcyclopentadienyl[2,3-b]thiophene)]zirconium dichloride(Ⅰ),[dimethylsilylbis(2,5-dimethyl-3-(4-methoxyphenyl)cyclopentadienyl[2,3-b]thiophene)]zirconium dichloride(Ⅱ),[dimethylsilylbis(2,5-dimethyl-3-(4-tert-butylphenyl)cyclopentadienyl[2,3-b]thiophene)]zirconium dichloride(Ⅲ).These three compounds were characterized by ^(1)H NMR and ^(13)C NMR spectra,and were loaded on SiO_(2).In order to reveal the catalytic activity of the synthesized catalyst,this paper attempts to use Gaussian09 software to calculate the activity of metallocene catalyst,and theoretical calculation of the first two steps of metallocene-catalyzed isotactic polypropylene reaction is carried out.

关 键 词：聚丙烯 茂锆金属催化剂 负载 Gaussian09 茂金属催化剂的活性 

分 类 号：O626.12[理学—有机化学]