A DFT study of ethylene polymerization by zirconocene catalysts.: 1.: Model system [Cp2ZrEt]++C2H4

被引：10

作者：

Nifant'ev, IE ^{[1
]}

Ustynyuk, LY ^{[1
]}

Laikov, DN ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2000年 / 49卷 / 07期

关键词：

ethylene; polymerization; zirconocenes; nonempirical quantum-chemical calculations; density functional theory;

D O I：

10.1007/BF02495756

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A DFT study of ethylene polymerization by zirconocene catalysts was carried out. Stationary points corresponding to intermediates and transition states were located on the potential energy surface of the [Cp2ZrC2H5](+) + C2H4 model system. Three possible reaction mechanisms involving the Formation of P-agostic complexes were considered. The energy and thermodynamic characteristics for different reaction pathways were calculated. Corresponding activation energies lie in the range 3.9-6.8 kcal mol(-1).

引用

页码：1164 / 1173

页数：10

共 28 条

[1] A DFT study of ethylene polymerization by zirconocene catalysts1. Model system [Cp2ZrEt]++C2H4
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Russian Chemical Bulletin, 2000, 49 : 1164 - 1173
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