Structures and hydrogen bonds of biodegradable naphthenate ionic liquids

CORC > 过程工程研究所 > 中国科学院过程工程研究所 > 研究所（批量导入）

	Structures and hydrogen bonds of biodegradable naphthenate ionic liquids
	He, Hongyan 1,2; Zhang, Suojiang 1; Liu, Xiaomin 1; Wang, Jinquan 1; Yao, Xiaoqian 1; Zhang, Xiangping 1
刊名	FLUID PHASE EQUILIBRIA
	2013-12-25
卷号	360 期号:0 页码:169-179
关键词	Biodegradable ionic liquid Hydrogen bond Electronic properties NBO analysis AIM analysis
英文摘要	Biodegradable 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.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Thermodynamics ; Chemistry, Physical ; Engineering, Chemical
研究领域[WOS]	Thermodynamics ; Chemistry ; Engineering
关键词[WOS]	MOLECULAR-INTERACTIONS ; ELECTRONIC-PROPERTIES ; CO2 CAPTURE ; ANION ; ENERGIES ; SOLVENTS ; SULFATE ; CATION ; SALTS ; NMR
收录类别	SCI
语种	英语
WOS记录号	WOS:000329416000025
公开日期	2015-05-27
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/13491]
专题	过程工程研究所_研究所（批量导入）
作者单位	1.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
推荐引用方式 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.