Ethylene-polymerization by surface supported Cr(IV) species: possible reaction mechanisms revisited by theoretical calculations

被引：31

作者：

Schmid, R ^{[1
]}

Ziegler, T ^{[1
]}

机构：

[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2000年 / 78卷 / 02期

关键词：

density functional theory; alkylidene; olefin polymerization; Cr(IV) species;

D O I：

10.1139/cjc-78-2-265

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Possible reaction mechanisms of olefin polymerization catalyzed by surface supported Cr(IV) species have been investigated by first principles density functional theory (DFT). Pathways starting from neutral alkylidene or bisalkyl complexes were found to suffer from high ethylene insertion barriers, whereas a cationic system formed by protonation of the alkylidene show a low barrier for chain propagation.

引用

页码：265 / 269

页数：5

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[2]

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[4]

[Anonymous], CATAL REV