title: A theoretical analysis of a Diels-Alder reaction in ionic liquids.
abstract: The Diels-Alder reaction of cyclopentadinene (CP) with methyl acrylate (MA) in room-temperature ionic liquids (RTILs) is theoretically examined. In the present study, quantum molecular orbital theory is combined with a multicomponent reference interaction site model (RISM). Because RISM is free from statistical error, it is possible to overcome the serious difficulty in the description of the strong Coulombic interaction in RTILs. We focused on the origin of the relatively moderate solvation effects of RTILs and the mechanism of endo-exo selectivity.
authors.affiliation: Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan.
authors.forename: Seigo
authors.initials: S
authors.lastname: Hayaki
authors.forename: Kentaro
authors.initials: K
authors.lastname: Kido
authors.forename: Daisuke
authors.initials: D
authors.lastname: Yokogawa
authors.forename: Hirofumi
authors.initials: H
authors.lastname: Sato
authors.forename: Shigeyoshi
authors.initials: S
authors.lastname: Sakaki
mesh_terms: D000179:Acrylates / Q000737:chemistry*; D003198:Computer Simulation; D003517:Cyclopentanes / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory
chemical_list: D000179:Acrylates; D003517:Cyclopentanes; D052578:Ionic Liquids; C035956:methyl acrylate