Selectivity of metallocene-catalyzed olefin polymerization:: A combined experimental and quantum mechanical study.: The ansa-Me2Si(Ind)2Zr and ansa-Me2C(Cp)(Flu)Zr systems

被引：31

作者：

Borrelli, M

Busico, V ^{[1
]}

Cipullo, R

Ronca, S

Budzelaar, PHM

机构：

[1] Univ Naples Federico II, Dipartimento Chim, Naples, Italy

[2] Univ Nijmegen, Nijmegen, Netherlands

来源：

MACROMOLECULES | 2003年 / 36卷 / 21期

关键词：

D O I：

10.1021/ma034990v

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

DFT calculations are reported for all possible insertions of ethene and propene in rac-Me-2-SiInd(2)Zr-R](+) and Me2C(Cp)(Flu)Zr-R](+) (R = Et and iPr). The results confirm the basic stereoregulation mechanism of Corradini. In addition, they provide an ordering of the possible sources of stereoerrors: chain misorientation is the main mechanism for unbranched (Et, nPr) chains, whereas for the beta-branched iBu chain errors due to chain misorientation and chain-olefin syn orientation are equally likely.

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页码：8171 / 8177

页数：7

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