DFT Studies on the Origin of Regioselective Ring-opening of Terminal Epoxides during Copolymerization with CO2

被引：0
|
作者：
Chuang Liu [1 ]
罗一 [1 ]
吕小兵 [1 ]
机构：
[1] State Key Laboratory of Fine Chemicals, Dalian University of Technology
来源：
Chinese Journal of Polymer Science | 2016年 / 04期
基金：
中国国家自然科学基金;
关键词：
DFT; Regioselective ring-opening; Epoxides;
D O I：
暂无
中图分类号：
O631.5 [聚合反应、缩聚反应]; O641.1 [化学键理论];
学科分类号：
摘要：
This report presents a detailed density functional theory（DFT） study on the difference in regioselectivity for the copolymerization reactions of styrene oxide versus propylene oxide with CO;utilizing binary（salen）cobalt（Ⅲ） catalyst systems. This study focuses on the discrepancy of regioselective ring-opening of two terminal epoxides during the copolymerization with CO;. It was found that the nucleophilic ring-opening of styrene oxide occurred predominantly at the methine C;―O bond due to the election delocalization of phenyl group to stabilize the transition state for the methine C―O bond cleavage.
引用
收藏
页码：439 / 445
页数：7
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