文献类型：期刊文献

英文题名：Experimental and computational approaches on the Lsospecific role of monoester-type internal electron donor for TiCl4/MgCl2 Ziegler-Natta catalysts

作者：Liu, Boping[1]; Cheng, Ruihua[1]; Liu, Zhen[1]; Qiu, Pengyuan[1]; Zhang, Shiliang[1]; Taniike, Toshiaki[2]; Terano, Minoru[2]; Tashino, Kunihiko[3]; Fujita, Takashi[3]

机构：[1] State Key Lab. of Chemical Engineering, East China University of Science and Technology, Mei Long Road 130, Shanghai, P.C. 200237, China; [2] School of Materials Science, Japan Advanced Institute of Science and Technology, 1-1, Asahidai, Nomi, Ishikawa, 923-1292, Japan; [3] R and D Section, Toho Catalyst Co., Ltd., 3-3-5 Chigasaki-City, Kanagawa-Pref. 253-0041, Japan

年份：2007

卷号：260

起止页码：42

外文期刊名：Macromolecular Symposia

收录：EI(收录号：20080711092813)

语种：英文

外文关键词：Computational methods - Esters - Molecular modeling - Polymerization - Polypropylenes - Titanium compounds

摘要：In this work, a combination of experimental and computational approaches on the isospecific role of monoester-type internal electron donors (ED) such as phenylpropionate (PhP), ethylheptanoate (EH), methylbenzoate (MB), ethylbenzoate (EB) for TiCl4/ED/MgCl2 Ziegler-Natta catalysts had been performed. The propylene polymerization results revealed that the isospecificity of catalysts increases in the following order: PhP 4/ED/MgCl2 and TiCl4/ED/(MgCl2)4 based on density functional theory (DFT) method was carried out. Two kinds of ED coordination on MgCl 2 clusters through either =O or -O- within the monoester-type ED had been disclosed. A perfect correlation between the dipole moment of ED, the coordination bond length of =O... Mg, the competitive coordination from -O- with Mg ion and the isospecificity of the catalysts had been established. Copyright ? 2007 WILEY-VCH Verlag GmbH & Co. KGaA,.