【摘要】 采用量子化学从头计算和密度泛函理论方法,研究了咪唑类离子液体催化Diels-Alder反应(环戊二烯和丙烯酸甲酯反应)的反应机理.在HF/6-31+G*和B3LYP/6-31+G*方法水平上,考察了反应的endo/exo(内型/外型)选择性、活化能等.研究结果表明,离子液体主要借助阳离子参与来催化该反应.阳离子的参与能够大大的降低反应过渡态的能垒,增大反应的endo选择性.更多还原

【Abstract】 This paper first gave the theoretical studies of the mechanism of the Diels-Alder reaction(the reaction of cyclopentadiene with methyl acrylate) in the ionic liquids,by means of Hartree-Fork and B3LYP.The selectivity and active-energy of endo/exo for the reaction were investigated by using the HF/6-31+G and B3LYP /6-31+G level of theory.The results indicated that the cation of the ionic liquids could decrease the activation barrier of the transition states drastically and increase the reaction selectivity of endo.更多还原