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Structures and hydrogen bonds of biodegradable naphthenate ionic liquids
He, Hongyan1,2; Zhang, Suojiang1; Liu, Xiaomin1; Wang, Jinquan1; Yao, Xiaoqian1; Zhang, Xiangping1
2013-12-25
Source PublicationFLUID PHASE EQUILIBRIA
Volume360Issue:0Pages:169-179
AbstractBiodegradable ionic liquids (bio-ILs) have attracted intensive attention due to toxicological and ecological reasons. It is critically important to understand the structural properties of bio-ILs at the molecular level. In this work, the interactions between four biodegradable naphthenate ionic liquids were investigated by density functional theory. The results indicate that multiple hydrogen bonds (H-bonds) are the major intermolecular structural feature between the cation and anion. These H-bonds were analyzed by natural bond orbital (NBO), quantum theory of atoms in molecules (AIM) and reduced density gradient (RDG) function. The influence of anionic structure on the interaction energy was studied. Based on the canonical orbital analysis, it is found that the sigma-type orbital overlap and the partial charges transfer between the anion and cation, finally, result in the decrease of the energy and rationalize the location of the anion. Additionally, linear relationships between second-order interaction energies and the increment of electron density, as well as the interaction energies and the sum of the electron density at bond critical points for all studied [Ch][NA] ion pairs were found. (C) 2013 Elsevier B.V. All rights reserved.
KeywordBiodegradable Ionic Liquid Hydrogen Bond Electronic Properties Nbo Analysis Aim Analysis
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
Indexed BySCI
Language英语
WOS KeywordMOLECULAR-INTERACTIONS ; ELECTRONIC-PROPERTIES ; CO2 CAPTURE ; ANION ; ENERGIES ; SOLVENTS ; SULFATE ; CATION ; SALTS ; NMR
WOS Research AreaThermodynamics ; Chemistry ; Engineering
WOS SubjectThermodynamics ; Chemistry, Physical ; Engineering, Chemical
WOS IDWOS:000329416000025
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13491
Collection研究所(批量导入)
Affiliation1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Key Lab Green Proc & Engn,Inst Proc Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
He, Hongyan,Zhang, Suojiang,Liu, Xiaomin,et al. Structures and hydrogen bonds of biodegradable naphthenate ionic liquids[J]. FLUID PHASE EQUILIBRIA,2013,360(0):169-179.
APA He, Hongyan,Zhang, Suojiang,Liu, Xiaomin,Wang, Jinquan,Yao, Xiaoqian,&Zhang, Xiangping.(2013).Structures and hydrogen bonds of biodegradable naphthenate ionic liquids.FLUID PHASE EQUILIBRIA,360(0),169-179.
MLA He, Hongyan,et al."Structures and hydrogen bonds of biodegradable naphthenate ionic liquids".FLUID PHASE EQUILIBRIA 360.0(2013):169-179.
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