文献类型：期刊文献

中文题名：A reaction density functional theory study of solvent effects on keto-enol tautomerism and isomerization in pyruvic acid

作者：Changjie Lu[1];Weiqiang Tang[1];Zijiang Dou[2];Peng Xie[2];Xiaofei Xu[1];Shuangliang Zhao[1,2]

机构：[1]State Key Laboratory of Chemical Engineering and School of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;[2]Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China

年份：2021

卷号：34

期号：3

起止页码：10

中文期刊名：Chinese Journal of Chemical Engineering

外文期刊名：中国化学工程学报（英文版）

收录：CSTPCD;;Scopus;CSCD:【CSCD2021_2022】；

基金：National Natural Science Foundation of China(Nos.21978079,and 21878078).

语种：英文

中文关键词：Solvent effect;Reaction density functional theory;Pyruvic acid;Tautomerism;Isomerization

摘要：It is important to study the solvent effect on keto-enol tautomerism that has applications in many areas of chemical engineering.In this work,we use a multiscale reaction density functional theory(Rx DFT)to study the keto-enol tautomerism and isomerization of pyruvic acid.The results show that both effects of solvation and water assistance could reduce the reaction barriers.The water molecule participates the reaction as a catalyst to accept/give the protons with forming a hexagonal ring in the transition state.As a result of this temporary and intermediate hexagonal ring,the solute configuration undergoes a small variation during the reaction,giving a diminished contribution to the intrinsic reaction free energy.The solvent distribution shows a local ordering behavior near the solute that also reduces the contribution of solvation effect to the reaction barrier.Water assistance plays a major role in both pre-reaction and postreaction process.In terms of the driving force for the reaction,the effects of both solvation and water assistance are important.