Halogen effects on phenylethynyl palladium(Ⅱ) complexes for living polymerization of isocyanides: a combined experimental and computational investigation

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英文篇名：Halogen effects on phenylethynyl palladium(Ⅱ) complexes for living polymerization of isocyanides: a combined experimental and computational investigation 作者：Yaqi ; Wang ; Yu ; Chen ; Zhiqiang ; Jiang ; Fang ; Liu ; Fang ; Liu ; Yuanyuan ; Zhu ; Yong ; Liang ; Zongquan ; Wu 英文作者：Yaqi Wang;Yu Chen;Zhiqiang Jiang;Fang Liu;Fang Liu;Yuanyuan Zhu;Yong Liang;Zongquan Wu;Department of Polymer Science and Engineering, School of Chemistry and Chemical Engineering, Anhui Key Laboratory of Advanced Catalytic Materials and Reaction Engineering, Hefei University of Technology;State Key Laboratory of Coordination Chemistry, Jiangsu Key Laboratory of Advanced Organic Materials, School of Chemistry and Chemical Engineering, Nanjing University; 英文关键词：polyisocyanide;;halogen effect;;living polymerization;;palladium complex;;DFT calculation 中文刊名：JBXG 英文刊名：中国科学:化学(英文版) 机构：Department of Polymer Science and Engineering, School of Chemistry and Chemical Engineering, Anhui Key Laboratory of Advanced Catalytic Materials and Reaction Engineering, Hefei University of Technology;State Key Laboratory of Coordination Chemistry, Jiangsu Key Laboratory of Advanced Organic Materials, School of Chemistry and Chemical Engineering, Nanjing University; 出版日期：2019-02-25 14:39 出版单位：Science China(Chemistry) 年：2019 期：v.62 基金：supported by the National Natural Science Foundation of China (21771049, 21622402);; the Fundamental Research Funds for the Central Universities;; the National Thousand Young Talents Program;; the Jiangsu Specially-Appointed Professor Plan;; the Natural Science Foundation of Jiangsu Province (BK20170631) 语种：英文; 页：JBXG201904014 页数：9 CN：04 ISSN：11-5839/O6 分类号：95-103

摘要

Phenylethynyl palladium(Ⅱ) complexes have proven to be effective catalysts for coordination polymerization of isocyanides. In this work, two new phenylethynyl palladium(Ⅱ) initiators bearing bromide(1b) and iodide(1c) were synthesized and applied for living polymerization of aryl and alkyl isocyanides. The coordinated halogen anions can significantly influence the kinetics of polymerization, with the observed order of reaction rates being 1c(Ⅰ)>1 b(Br)>1a(Cl). Impressively, 1c not only accelerates the reaction rate in both the initiation stage and propagation stage, but also can polymerize less active monomers that cannot be reacted by 1a. DFT calculations were then employed to understand the detailed mechanism and the halogen effects in this insertion polymerization process.
        Phenylethynyl palladium(Ⅱ) complexes have proven to be effective catalysts for coordination polymerization of isocyanides. In this work, two new phenylethynyl palladium(Ⅱ) initiators bearing bromide(1b) and iodide(1c) were synthesized and applied for living polymerization of aryl and alkyl isocyanides. The coordinated halogen anions can significantly influence the kinetics of polymerization, with the observed order of reaction rates being 1c(Ⅰ)>1 b(Br)>1a(Cl). Impressively, 1c not only accelerates the reaction rate in both the initiation stage and propagation stage, but also can polymerize less active monomers that cannot be reacted by 1a. DFT calculations were then employed to understand the detailed mechanism and the halogen effects in this insertion polymerization process.

引文

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