文献类型：期刊文献

英文题名：Effect of an additional donor on decene formation in ethylene oligomerization catalyzed by a Cr/PCCP system: a combined experimental and DFT study

作者：Wang, Zhichao[1,2];Liu, Lin[3];Ma, Xufeng[1,2];Liu, Yao[1,2];Mi, Puke[4];Liu, Zhen[3];Zhang, Jun[1,2]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Feringa Nobel Prize Scientist Joint Res Ctr, Key Lab Adv Mat, 130 Mei Long Rd, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Feringa Nobel Prize Scientist Joint Res Ctr, Joint Int Res Lab Precis Chem & Mol Engn, 130 Mei Long Rd, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Sch Mat Sci & Engn, Key Lab Ultrafine Mat, Minist Educ, Shanghai 200237, Peoples R China

年份：2021

卷号：11

期号：13

起止页码：4596

外文期刊名：CATALYSIS SCIENCE & TECHNOLOGY

收录：;EI(收录号：20212810615999);WOS:【SCI-EXPANDED(收录号:WOS:000657788100001)】；

基金：Financial support from the National Key R&D Program of China (2017YFB0306701), the Fundamental Research Funds for the Central Universities (222201717003), and the National Natural Science Foundation of China (21671066) is greatly acknowledged.

语种：英文

外文关键词：Catalysis - Isomers - Phosphorus compounds - Oligomers - Catalyst selectivity - Oligomerization

摘要：A two-carbon bridged diphosphine (PCCP) ligand bearing an ortho-methoxy substituent in the phosphine phenyl group has been synthesised and applied in Cr-catalysed ethylene oligomerization. Compared to previous catalysts, the Cr catalytic system exhibited a higher selectivity toward the C-10 fraction of up to 28.4 wt%, achieving a high reactivity of up to 1530 kg/(g Cr/h). The major product produced by the Cr/PCCP catalyst is 1-hexene with a selectivity of 64.1%. A detailed theoretical investigation by DFT calculations on the co-trimerization of ethylene and 1-hexene shows that the coordination of the oxygen atom of a methoxy moiety to the chromium center might be a key factor for the highly selective formation of 1-hexene. Moreover, the calculation results are consistent with the experimental observations on the distribution of decene isomers.