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Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid
He HongYan1,2; Zheng YanZhen3; Chen Hui1; Zhang XiaoChun1; Yao XiaoQian1; Zhang SuoJiang1
2012-08-01
Source PublicationSCIENCE CHINA-CHEMISTRY
ISSN1674-7291
Volume55Issue:8Pages:1548-1556
AbstractQuantum chemical calculations of the structures and cation-anion interaction of 1-ethyl-3-methylimidazolium lactate ([Emim][ LAC]) ion pair at the B3LYP/6-31++G** theoretical level were performed. The relevant geometrical characteristics, energy properties, intermolecular H-bonds (H-bonds), and calculated IR vibrations with respect to isolated ions were systematically discussed. The natural bond orbital (NBO) and atoms in molecule (AIM) analyses were also employed to understand the nature of the interactions between cation and anion. The five most stable geometries were verified by analyzing the relative energies and interaction energies. It was found that the most of the C-HaEuro broken vertical bar O intermolecular H-bonds interactions in five stable conformers have some covalent character in nature. The elongation and red shift in IR spectrum of C-H bonds which involve in H-bonds is proved by electron transfers from the lone pairs of the carbonyl O atom of [LAC](-) to the C-H antibonding orbital of the [Emim](+). The interaction modes are more favorable when the carbonyl O atoms of [LAC](-) interact with the C2-H of the imidazolium ring and the C-H of the ethyl group through the formation of triple H-bonds.
KeywordInterionic Interaction Structure Hydrogen Bond Lactate-based Ionic Liquid Quantum Chemical Calculations
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1007/s11426-012-4649-z
Indexed BySCI
Language英语
WOS KeywordHYDROGEN-BONDS ; CO2 CAPTURE ; ELECTRON-DENSITY ; SALTS ; SOLUBILITIES ; SPECIATION ; EFFICIENT ; SOLVENTS ; BEHAVIOR ; SULFATE
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000307351500010
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/16725
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
3.Tsinghua Univ, Dept Chem, Key Lab Bioorgan Phosphorous Chem & Chem Biol, Beijing 100084, Peoples R China
Recommended Citation
GB/T 7714
He HongYan,Zheng YanZhen,Chen Hui,et al. Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid[J]. SCIENCE CHINA-CHEMISTRY,2012,55(8):1548-1556.
APA He HongYan,Zheng YanZhen,Chen Hui,Zhang XiaoChun,Yao XiaoQian,&Zhang SuoJiang.(2012).Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid.SCIENCE CHINA-CHEMISTRY,55(8),1548-1556.
MLA He HongYan,et al."Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid".SCIENCE CHINA-CHEMISTRY 55.8(2012):1548-1556.
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