A theoretical analysis of a Diels-Alder reaction in ionic liquids.
A theoretical analysis of a Diels-Alder reaction in ionic liquids.
复制标题
DOI：
10.1021/jp902599b
复制
发表时间：
2009-05
期刊：
影响因子：
--
通讯作者：
Seigo Hayaki;Kentaro Kido;D. Yokogawa;Hirofumi Sato;S. Sakaki
中科院分区：
文献类型：
--
作者：
Seigo Hayaki;Kentaro Kido;D. Yokogawa;Hirofumi Sato;S. Sakaki
从理论上研究了室温离子液体中环戊二烯(CP)与丙烯酸甲酯(MA)的Diels-Alder反应。在本研究中，量子分子轨道理论与多组分参考相互作用中心模型(RISM)相结合。因为RISM没有统计误差，所以有可能克服描述RTIL中强库仑相互作用的严重困难。我们着重讨论了RTILs相对温和的溶剂化效应的来源和内外选择性的机理。
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.