Molecular modeling of metallocene catalyzed copolymerization of ethylene with functional comonomers

被引：23

作者：

Ahjopalo, L

Löfgren, B

Hakala, K

Pietilä, LO

机构：

[1] Helsinki Univ Technol, Ctr Polymer Sci, FIN-02151 Espoo, Finland

[2] VTT Chem Technol, FIN-02044 Espoo, Finland

来源：

EUROPEAN POLYMER JOURNAL | 1999年 / 35卷 / 08期

关键词：

D O I：

10.1016/S0014-3057(98)00233-X

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Metallocene catalyzed copolymerization of ethylene with comonomers having polar functional groups (alcohols, carboxylic acids and esters) has been studied experimentally and by molecular modeling. The polar functional groups strongly reduce the activity of the catalyst. The deactivation of the catalyst is investigated with DFT calculations on some model systems. The effect of the spacer length between the double bond and the functional group is analyzed using molecular dynamics and molecular mechanics methods, and compared with experiments. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：1519 / 1528

页数：10

共 32 条

[11]

Giannini U., 1968, J POLYM SCI C, V22, P157

[12] OPTIMIZATION OF GAUSSIAN-TYPE BASIS-SETS FOR LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS .1. BORON THROUGH NEON, OPTIMIZATION TECHNIQUE AND VALIDATION [J].