A Computational Study on the Mechanism for the K_2CO_3-catalyzed Reaction of Carbon Dioxide and 1-Chlo-2-propanol

• 作者: 万邦江 张福兰 黄辉胜
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 催化反应 计算结果 二氧化碳 2-丙醇 机理 密度泛函理论 反应机制 产品优化
• 年，卷（期）: 2012,（1）
• 页码范围: 93-99
• 页数: 7页
• 分类号: O643.32|TP334.2
• 语种: 英文

摘要

The microcosmic reaction mechanism of K2CO3-catalyzed 1-chlo-2-propanol and carbon dioxide has been investigated by density functional theory（DFT） at the GGA/PW91/DNP level.We optimize the geometric configurations of reactants,intermediates,transition states,and products.The energy analysis calculation approves the authenticity of intermediates and transition states.According to our calculations,four feasible reaction pathways are found.The main pathway of the reaction is ReA → IMA1 → TSA1 → IMA2 → IMA5 → TSA5 → P.Besides,we also in-vestigate the reaction mechanism of 1-chlo-2-propanol and carbon dioxide without K2CO3-catalyzation by the same theory and level.The computational results indicate that the activation barrier with K2CO3-catalyzed is smaller than the activation barrier without K2CO3-catalyzed.That is to say,K2CO3 can promote the reaction to give the product in a high yield,which is in agreement with the experimental results.