Hayaki Seigo, Kido Kentaro, Yokogawa Daisuke, Sato Hirofumi, Sakaki Shigeyoshi
Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan.
J Phys Chem B. 2009 Jun 18;113(24):8227-30. doi: 10.1021/jp902599b.
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.
对环戊二烯（CP）与丙烯酸甲酯（MA）在室温离子液体（RTILs）中的狄尔斯-阿尔德反应进行了理论研究。在本研究中，量子分子轨道理论与多组分参考相互作用位点模型（RISM）相结合。由于RISM不存在统计误差，因此有可能克服描述RTILs中强库仑相互作用时的严重困难。我们关注了RTILs相对适中的溶剂化效应的起源以及内-外型选择性的机制。
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