Theoretical modeling of "constrained geometry catalysts" beyond the naked cation approach

被引：33

作者：

Lanza, G

Fragalà, IL ^{[1
]}

机构：

[1] Univ Catania, Dipartimento Sci Chim, I-95125 Catania, Italy

[2] Univ Basilicata, Dipartimento Chim, I-85100 Potenza, Italy

来源：

TOPICS IN CATALYSIS | 1999年 / 7卷 / 1-4期

关键词：

constrained geometry catalysts; naked cation; cocatalyst; contact ion-pairs; solvent effect; olefin activation/insertion;

D O I：

10.1023/A:1019163717123

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Mechanistic aspects of constrained geometry catalyst generation, catalyst-cocatalyst structural energetics, and olefin activation/insertion have been studied at the MP2/HF level of theory including solvation effects for the prototypical catalytic species (C5H4SiH2NR)Ti(CH3)(2) (R=CH3 and Bu-t) and strong Lewis acid [BF3, BCl3 and B(C6F5)(3)] cocatalysts. It is seen that counteranion and solvation effects are substantial and strongly affect the olefins polymerization processes.

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页码：45 / 60

页数：16

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