| 咪唑型离子液体催化Diels-Alder反应的理论研究 |
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| 引用本文： | 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 |
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| 作者姓名： | 邓琼 刘慧君 丁娟 王春燕 |
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| 作者单位： | 1. 南华大学,化学化工学院,湖南,衡阳,421001
2. 浙江大学,化学系,浙江,杭州,310027 |
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| 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 |
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| 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.
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| 关 键 词： | 离子液体 Diels-Alder反应 从头计算 密度泛函理论 |
| 文章编号： | 1673-0062(2007)01-0049-04 |
| 修稿时间： | 2006-11-20 |
Theoretical Exploring of the Role of Imidazole Based Ionic Liquids in Catalyzing Diels-Alder Reactions |
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| DENG Qiong,LIU Hui-jun,DING Juan,WANG Chun-yan. Theoretical Exploring of the Role of Imidazole Based Ionic Liquids in Catalyzing Diels-Alder Reactions[J]. Journal of Nanhua University(Science and Technology), 2007, 21(1): 49-53 |
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| Authors: | DENG Qiong LIU Hui-jun DING Juan WANG Chun-yan |
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| 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. |
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| Keywords: | ionic liquids Diels-Alder reaction Hartree-Fork B3LYP |
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