A Computational Study on the Mechanism for the K2CO3-catalyzed Reaction of Carbon Dioxide and 1-Chlo-2-propanol

作者：Zhang Fu Lan^*; Wan Bang Jiang; Huang Hui Sheng

来源：Chinese Journal of Structural Chemistry, 2012, 31(1): 93-99.

• 1-chlo-2-propanol
• carbon dioxide
• potassium carbonic acid
• reaction mechanism
• activation barrier

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 investigate 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.

• 出版日期2012
• 单位长江师范学院