Preparation and structure of [C10H9N]2CuBr2 and its catalytic activity in oxidative carbonylation of ethanol

XU Kai; WANG Xin; LIU Dinghua; LIU Xiaoqin; SUN Linbing

doi:10.11949/j.issn.0438-1157.20150013

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Preparation and structure of [C₁₀H₉N]₂CuBr₂ and its catalytic activity in oxidative carbonylation of ethanol

更新时间：2025-12-10

- Preparation and structure of [C₁₀H₉N]₂CuBr₂ and its catalytic activity in oxidative carbonylation of ethanol
- CIESC Journal Issue 6, Pages: 2089-2097(2015)
- 作者机构：
  
  南京工业大学化学化工学院,江苏,南京,210009
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20150013
  CLC： Q253.2
- Online First：05 June 2015，
  
  Published：05 June 2015
- 稿件说明：
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XU Kai, WANG Xin, LIU Dinghua, et al. Preparation and structure of [C₁₀H₉N]₂CuBr₂ and its catalytic activity in oxidative carbonylation of ethanol[J]. CIESC Journal, 2015, (6): 2089-2097. DOI: 10.11949/j.issn.0438-1157.20150013.
DOI：

XU Kai, WANG Xin, LIU Dinghua, et al. Preparation and structure of [C₁₀H₉N]₂CuBr₂ and its catalytic activity in oxidative carbonylation of ethanol[J]. CIESC Journal, 2015, (6): 2089-2097. DOI: 10.11949/j.issn.0438-1157.20150013. DOI：

摘要

以CuBr2和4-甲基喹啉为原料

在乙醇溶剂中制备了含溴铜(Ⅱ)配合物。通过FTIR、EA、XRD和ICP-AES表征

初步确定了配合物分子结构为[C10H9N]2CuBr2;采用密度泛函理论计算对其结构、自然原子电荷和前线轨道进行分析

进一步确定分子结构的可靠性

并将该配合物应用于乙醇氧化羰化合成碳酸二乙酯催化反应中。结果表明

在催化剂浓度为0.075 g·ml-1

反应温度为100℃

反应压力为3.5 MPa

反应时间为4 h的条件下

乙醇的转化率达到21.5%。通过探讨反应机理

认为该配合物催化剂稳定性适中

有利于主反应控制步骤CO的插入反应

有助于中间体的形成

从而使催化活性得到提高。

Abstract

The copper coordination compound [C10H9N]2CuBr2 was prepared by the reaction of 4-methylchinolin with copper bromide in ethanol solution. The compound was characterized with FTIR

ICP-AES and XRD

and its catalytic performance in oxidative carbonylation of ethanol was investigated. The density functional theory (DFT) calculations were performed to analyze its structure

natural atomic charges and frontier orbital energy levels. The introduction of ligand could improve catalytic activity to prepare diethyl carbonate. The per pass conversion of ethanol could reach 21.5% under the reaction conditions of temperature 373 K

pressure 3.5 MPa

time 4 h and mass concentration of catalyst in ethanol 0.075 g·ml-1. Reaction mechanism study showed that the compound had moderate stability

which benefited insertion of CO (the rate-controlling step) and formation of intermediate. Therefore

reaction activity was enhanced.

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