Design of task-specific ionic liquids for capturing CO2: A molecular orbital study
文献类型：期刊论文
| 作者 | Yu, GR; Zhang, SJ; Yao, XQ; Zhang, JM; Dong, K; Dai, WB; Mori, R |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| 出版日期 | 2006-04-12 |
| 卷号 | 45期号:8页码:2875-2880 |
| 关键词 | pressure phase-behavior supercritical carbon-dioxide ab-initio cycloaddition reactions equilibrium geometries elevated pressures temperature solubility hexafluorophosphate density |
| ISSN号 | 0888-5885 |
| 其他题名 | Ind. Eng. Chem. Res. |
| 中文摘要 | To design task-specific ionic liquids (TSILs) for capturing CO2, the frontier molecular orbital interactions between CO2 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 -NH2, 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(C-4)(4)][Ala] and [P(C-4)(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. |
| 英文摘要 | To design task-specific ionic liquids (TSILs) for capturing CO2, the frontier molecular orbital interactions between CO2 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 -NH2, 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(C-4)(4)][Ala] and [P(C-4)(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. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Engineering, Chemical |
| 研究领域[WOS] | Engineering |
| 关键词[WOS] | PRESSURE PHASE-BEHAVIOR ; SUPERCRITICAL CARBON-DIOXIDE ; AB-INITIO ; CYCLOADDITION REACTIONS ; EQUILIBRIUM GEOMETRIES ; ELEVATED PRESSURES ; TEMPERATURE ; SOLUBILITY ; HEXAFLUOROPHOSPHATE ; DENSITY |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000236754900058 |
| 公开日期 | 2013-10-24 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3945]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Res Lab Green Chem & Technol, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 3.Mitsubishi Mat Corp, SCF Solut Grp, Business Incubat Dept, Naka, Ibaraki 3110102, Japan |
| 推荐引用方式 GB/T 7714 | Yu, GR,Zhang, SJ,Yao, XQ,et al. Design of task-specific ionic liquids for capturing CO2: A molecular orbital study[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2006,45(8):2875-2880. |
| APA | Yu, GR.,Zhang, SJ.,Yao, XQ.,Zhang, JM.,Dong, K.,...&Mori, R.(2006).Design of task-specific ionic liquids for capturing CO2: A molecular orbital study.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,45(8),2875-2880. |
| MLA | Yu, GR,et al."Design of task-specific ionic liquids for capturing CO2: A molecular orbital study".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 45.8(2006):2875-2880. |
入库方式： OAI收割
来源：过程工程研究所
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