Hydroxyl-Functionalized Ionic Liquid Promoted CO2 Fixation According to Electrostatic Attraction and Hydrogen Bonding Interaction
Hydroxyl-Functionalized Ionic Liquid Promoted CO2 Fixation According to Electrostatic Attraction and Hydrogen Bonding Interaction
复制标题
羟基功能化离子液体根据静电吸引和氢键相互作用促进 CO2 固定
DOI：
10.1021/ie501063f
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发表时间：
2014-05
影响因子：
4.2
通讯作者：
Zhang Suojiang
中科院分区：
文献类型：
--
作者：
Wang Li;Jin Xiangfeng;Li Ping;Zhang Jinglai;He Hongyan;Zhang Suojiang
用密度泛函理论方法研究了1-(2-羟乙基)-3-甲基咪唑氯(HEMIMC)催化二氧化碳与环氧化物的环加成反应机理。在HEMIMC存在下，反应机理由一步反应转变为多路径反应。本文报道了7条反应途径，包括环碳酸酯的环氧开环和环碳酸酯的合环两步反应，或环碳酸酯的环氧化物开环、二氧化碳插入和环碳酸酯的三个主要步骤。研究了HEMIMC的催化活性，并对其催化机理进行了探讨。阴离子的亲核攻击和氢键是促进环加成反应的两个重要因素，尤其是HEMIMC中的羟基官能团。最后考察了不同阴离子对催化活性的影响。
The mechanism of cycloaddition reaction between carbon dioxide and epoxide, catalyzed by HEMIMC (1-(2-hydroxyl-ethyl)-3-methylimidazolium chloride), was investigated using the DFT (density functional theory) method. In the presence of HEMIMC, the reaction mechanism changed from single-step to multipath. Seven reaction pathways are reported here, including two steps, epoxide ring-opening and ring-closure of cyclic carbonate, or three main steps, epoxide ring-opening, carbon dioxide insertion, and ring-closure of cyclic carbonate. The catalytic activity of HEMIMC was studied, and the catalytic mechanism was elucidated. The nucleophilic attack of anion and hydrogen bond are two of the most important factors to promote the cycloaddition reaction, especially the OH functional group in HEMIMC. Finally, the influence of different anions on the catalytic activity was investigated.
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DOI：
10.1021/jp104184v
发表时间：
2011-03
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
Ying Ren;Caihong Guo;Jian-Feng Jia;Hai-Shun Wu
通讯作者：
Ying Ren;Caihong Guo;Jian-Feng Jia;Hai-Shun Wu
影响因子：
--
作者：
Haibo Xie;Shenghai Li;Suobo Zhang
通讯作者：
Haibo Xie;Shenghai Li;Suobo Zhang
影响因子：
5.3
作者：
Dae-Won Park;Na-Young Mun;Kyung-Hoon Kim;Il Kim;Sang-Wook Park
通讯作者：
Dae-Won Park;Na-Young Mun;Kyung-Hoon Kim;Il Kim;Sang-Wook Park
影响因子：
4.9
作者：
Kawanami, H;Sasaki, A;Ikushima, Y
通讯作者：
Ikushima, Y
影响因子：
3.6
作者：
KIHARA, N;HARA, N;ENDO, T
通讯作者：
ENDO, T