中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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://WOS:000236754900058
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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