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Design of task-specific ionic liquids for capturing CO2: A molecular orbital study

文献类型：会议论文

作者Yu, Guangren1,2; Zhang, Suojiang1; Yao, Xiaoqian1; Zhang, Jianmin1; Dong, Kun1; Dai, Wenbin3; Mori, Ryohei3
出版日期2006-04-12
关键词Carbon dioxide - Hydrogen bonds - Product design - Reaction kinetics
卷号45
期号8
DOI10.1021/ie050975y
页码2875-2880
英文摘要To design task-specific ionic liquids (TSILs) for capturing CO 2, the frontier molecular orbital interactions between CO 2 and -NH2 in TSILs, such as 1,1,3,3-tetramethylguanidinium lactate and 1-n-propylamine-3-butylimidazolium tetrafluoroborate, were systematically studied by employing B3LYP/6-31G** calculations. A detailed frontier molecular orbital study showed that the inherent intramolecular hydrogen bonds in TSILs and the electron-donating groups attaching to -NHa could raise the frontier occupied molecular orbital energy on -NH2 and thus enhance the interactions between -NH2 and CO2. Following the underlying interaction mechanism between CO2 and -NH2 in TSILs, two new TSILs, [P(C4)4][Ala] and [P(C4)4][Gly], were designed and the interactions between CO2 and -NH2 in such ionic liquids were investigated. This work showed a good prospect to design TSILs for selectively capturing CO2 from gas streams by applying the molecular orbital calculations. 漏 2006 American Chemical Society.
资助机构American Chemical Society
学科主题Gas Absorption
源URL[http://ir.ipe.ac.cn/handle/122111/59603]  
作者单位1.Research Laboratory of Green Chemistry and Technology, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100080, China
2.Graduate School, Chinese Academy of Sciences, Beijing, 100039, China
3.SCF Solution Group, Business Incubation Department, Mitsubishi Materials Corporation, 1002-14, Mukohyama, Naka-shi, Ibaraki-ken, 311-0102, Japan
推荐引用方式
GB/T 7714		 Yu, Guangren,Zhang, Suojiang,Yao, Xiaoqian,et al. Design of task-specific ionic liquids for capturing CO2: A molecular orbital study[C]. 见:.

入库方式： OAI收割

来源：过程工程研究所

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