A theoretical analysis of a Diels-Alder reaction in ionic liquids.
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.
Hayaki
Seigo
S
Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan.
Kido
Kentaro
K
Yokogawa
Daisuke
D
Sato
Hirofumi
H
Sakaki
Shigeyoshi
S
D000179:Acrylates / Q000737:chemistry*; D003198:Computer Simulation; D003517:Cyclopentanes / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory
D000179:Acrylates; D003517:Cyclopentanes; D052578:Ionic Liquids; C035956:methyl acrylate