title: Computer-Assisted Design of Ionic Liquids for Efficient Synthesis of 3(2H)-Furanones: A Domino Reaction Triggered by CO2.
abstract: A strategy for the highly efficient synthesis of 3(2H)-furanones by hydration of diyne alcohols catalyzed by base-functionalized ionic liquids under atmospheric-pressure CO2that was developed through computer-assisted design is reported. The best range of basic ionic liquids as catalysts was predicted at first, and [HDBU][BenIm] exhibited the highest catalytic activity. Through a combination of NMR spectroscopic investigations and quantum-chemical calculations, the results indicated the importance of the basicity of the anion and the species of cation in the ionic liquid.
authors.affiliation: Department of Chemistry, ZJU-NHU United R&D Center, Zhejiang University , Hangzhou 310027, China.
authors.forename: Kaihong
authors.initials: K
authors.lastname: Chen
authors.affiliation: Department of Chemistry, ZJU-NHU United R&D Center, Zhejiang University , Hangzhou 310027, China.
authors.forename: Guiling
authors.initials: G
authors.lastname: Shi
authors.affiliation: Department of Chemistry, ZJU-NHU United R&D Center, Zhejiang University , Hangzhou 310027, China.
authors.forename: Weidong
authors.initials: W
authors.lastname: Zhang
authors.affiliation: Department of Chemistry, ZJU-NHU United R&D Center, Zhejiang University , Hangzhou 310027, China.
authors.forename: Haoran
authors.initials: H
authors.lastname: Li
authors.affiliation: Department of Chemistry, ZJU-NHU United R&D Center, Zhejiang University , Hangzhou 310027, China.|Key Laboratory of Biomass Chemical Engineering of Ministry of Education, Zhejiang University , Hangzhou 310027, China.
authors.forename: Congmin
authors.initials: C
authors.lastname: Wang