Mechanism for Stereoblock Isotactic CO/Styrene Copolymerization Promoted by Aryl α-Diimine Pd(II) Catalysts: A DFT Study

被引：17

作者：

Carfagna, Carla ^{[1
]}

Gatti, Giuseppe

Paoli, Paola ^{[1
,2
]}

Rossi, Patrizia ^{[2
]}

机构：

[1] Univ Urbino, Ist Sci Chim, I-61029 Urbino, Italy

[2] Univ Firenze, Dipartimento Energet, I-50139 Florence, Italy

来源：

ORGANOMETALLICS | 2009年 / 28卷 / 11期

关键词：

ALTERNATING COPOLYMERIZATION; COMPLEXES; OLEFINS; STYRENE;

D O I：

10.1021/om8011322

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The density functional theory has been utilized to study a series of model compounds of the first intermediates in CO/p-methylstyrene copolymerization reactions catalyzed by Pd(II) complexes, bearing aryl alpha-diimine achiral ligands. The results of the computation are correlated with the microstructure of the resulting polyketones ranging from atactic to stereoblock isotactic, depending on the substituents on the aryls.

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页码：3212 / 3217

页数：6

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