| 邓琼,刘慧君,丁娟,王春燕.咪唑型离子液体催化Diels-Alder反应的理论研究[J].南华大学学报(自然科学版),2007,21(1):49~53.[.Theoretical Exploring of the Role of Imidazole Based Ionic Liquids in Catalyzing Diels-Alder Reactions[J].Journal of University of South China(Science and Technology),2007,21(1):49~53.] |
| 咪唑型离子液体催化Diels-Alder反应的理论研究 |
| Theoretical Exploring of the Role of Imidazole Based Ionic Liquids in Catalyzing Diels-Alder Reactions |
| 修订日期：2006-11-20 |
| DOI： |
| 中文关键词: 离子液体,Diels-Alder反应,从头计算,密度泛函理论 |
| 英文关键词:ionic liquids,Diels-Alder reaction,Hartree-Fork,B3LYP |
| 基金项目:湖南省衡阳市科技局科研项目
,
湖南省卫生厅科研项目 |
| 邓琼 刘慧君 丁娟 王春燕 |
南华大学化学化工学院 湖南衡阳421001(邓琼，刘慧君，丁娟)
，浙江大学化学系 浙江杭州310027(王春燕)
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| 中文摘要: |
| 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. |
| 英文摘要: |
| 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. |
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