Effect of ionic liquids clusters microenvironment on cycloaddition reaction of carbon dioxide
Effect of ionic liquids clusters microenvironment on cycloaddition reaction of carbon dioxide
复制标题
离子液体团簇微环境对二氧化碳环加成反应的影响
DOI：
10.1016/j.molliq.2019.03.165
复制
发表时间：
2019-06
影响因子：
6
通讯作者：
Zhang Jinglai
中科院分区：
文献类型：
--
作者：
Zheng Danning;Ning Pan;Jiang Jiamin;Liu Fang;Wang Li;Zhang Jinglai
离子液体催化二氧化碳和环氧化物环加成反应的机理已在大量理论文献中阐明。众所周知，计算的势垒高度不能与激活能相比较。然而，预计由势垒高度估计的活性顺序可能与实验结果一致。实际上，计算结果不够准确，不可靠。其中一个可能的原因是对溶剂效应处理不当。以往的理论研究大多没有认真考虑或忽略离子液体的溶剂效应。在这项工作中，真正将离子液体纳入催化体系，用ONIOM方法结合分子动力学模拟来考虑溶剂效应。当考虑溶剂效应时，理论可靠性大大提高。更重要的是，该模型不仅适用于非质子型离子液体，也适用于质子型离子液体，不仅适用于咪唑型离子液体，也适用于吡唑型离子液体。该模型还考虑了环氧化物引起的溶剂效应。
The mechanism for the cycloaddition of carbon dioxide and epoxides catalyzed by ionic liquids has been elucidated in lots of theoretical literature. It is well known that the calculated barrier height could not be compared with the activation energy. However, it is expected that the sequence of activity estimated by barrier height could be consistent with the experimental result. Actually, the calculated results are not accurate enough to be reliable. One of possible reasons is attributed to the improper treatment for the solvent effect. The solvent effect induced by ionic liquids is not carefully considered or neglected at all in most of previous theoretical studies. In this work, ionic liquids are really included in the catalytic system to consider the solvent effect by the ONIOM method along with the molecular dynamics simulations. When the solvent effect is considered, the theoretical reliability is greatly improved. More important, this model is suitable not only for non-protic ionic liquids but also for protic ones and not only for imidazolium ionic liquids but also for pyrazolium ionic liquids. The solvent effect aroused by epoxides is also considered by the same model.
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DOI：
10.1002/chin.201614224
发表时间：
2016-03
期刊：
ChemInform
影响因子：
--
作者：
Sibo Wang;Xinchen Wang
通讯作者：
Sibo Wang;Xinchen Wang
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影响因子：
4.2
作者：
Wang Li;Jin Xiangfeng;Li Ping;Zhang Jinglai;He Hongyan;Zhang Suojiang
通讯作者：
Zhang Suojiang
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影响因子：
3.7
作者：
Chen, Feng-Feng;Huang, Kuan;Tao, Duan-Jian
通讯作者：
Tao, Duan-Jian
具有双重功能的新型尿素衍生物离子液体：在无金属和无溶剂条件下捕获和转化二氧化碳
影响因子：
9.8
作者：
Liu, Mengshuai;Liang, Lin;Sun, Jianmin
通讯作者：
Sun, Jianmin
影响因子：
2.3
作者：
O. Loboda;Ingvar Tunell;B. Minaev;H. Ågren
通讯作者：
O. Loboda;Ingvar Tunell;B. Minaev;H. Ågren