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 |
DOI | 10.1021/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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