首页|Solvent effects on Diels-Alder reaction in ionic liquids:A reaction density functional study

Solvent effects on Diels-Alder reaction in ionic liquids:A reaction density functional study

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Extensive experimental studies have been performed on the Diels-Alder(DA)reactions in ionic liquids(ILs),which demonstrate that the IL environment can significantly influence the reaction rates and selectivity.However,the underlying microscopic mechanism remains ambiguous.In this work,the mul-tiscale reaction density functional theory is applied to explore the effect of 1-butyl-3-methylimidazolium hexafluorophosphate([BMIM][PF6])solventon the reaction of cyclopentadiene(CP)with acrolein,methyl acrylate,or acrylonitrile.By analyzing the free energy landscape during the reaction,it is found that the polarization effect has a relatively small influence,while the solvation effect makes both the activation free energy and reaction free energy decrease.In addition,the rearrangement of local solvent structure shows that the cation spatial distribution responds more evidently to the reaction than the anion,and this in-dicates that the cation plays a dominant role in the solvation effect and so as to affect the reaction rates and selectivity of the DA reactions.

Solvent effectIonic liquidsDiels-Alder reactionReaction density functional theory

Zijiang Dou、Weiqiang Tang、Peng Xie、Shuangliang Zhao

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Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China

State Key Laboratory of Chemical Engineering and School of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNatural Science Foundation of Guangxi ProvinceDean Project of Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification TechnologyOpen Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICPYoung Elite Scientists Sponsorship Program by CAST

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2024

10.1016/j.cjche.2023.10.007

中国化学工程学报(英文版)
中国化工学会

中国化学工程学报(英文版)

CSTPCDEI
影响因子：0.818
ISSN：1004-9541
年,卷(期)：2024.66(2)
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