Hydrogen-Bonding Interactions in Pyridinium-Based Ionic Liquids and Dimethyl Sulfoxide Binary Systems: A Combined Experimental and Computational Study

doi:10.1021/acsomega.7b01805

	Hydrogen-Bonding Interactions in Pyridinium-Based Ionic Liquids and Dimethyl Sulfoxide Binary Systems: A Combined Experimental and Computational Study
	Zhang, YQ; He, HY; Zhang, SJ; Fan, MH; Zhang, Yaqin; He, Hongyan; Zhang, Suojiang; Fan, Maohong
刊名	ACS OMEGA
	2018
卷号	3 期号:2 页码:1823
关键词	EXTRACTIVE DESULFURIZATION VIBRATIONAL SPECTROSCOPY MOLECULAR-DYNAMICS CRYSTAL-STRUCTURE CELLULOSE MIXTURES WATER VISCOSITY CO2 DISSOLUTION
ISSN号	2470-1343
DOI	10.1021/acsomega.7b01805
文献子类	Article
英文摘要	The addition of highly polar and aprotic cosolvents to ionic liquids has proven to considerably decrease the viscosity of the solution and improve mass transfer in many chemical reactions. In this work, the interactions between a representative pyridinium-based ionic liquid, N-butylpyridinium dicyanamide ([Bpy][DCA]), and a cosolvent, dimethylsulfoxide (DMSO), were studied in detail by the combined use of attenuated total reflection Fourier transform infrared spectroscopy, hydrogen nuclear magnetic resonance (H-1 NMR), and density functional theory calculations. Several species in the [Bpy][DCA]-DMSO mixtures have been identified, that is, ion clusters can translate into ion pairs during the dilution process. DMSO formed hydrogen bonds (H bonds) simultaneously with [Bpy](+) cations and [DCA](-) anions but stronger hydrogen-bonding interactions with the [Bpy](+) cations than the [DCA](-) anions, and the intrinsic hydrogen-bond networks of IL were difficult to interrupt at low DMSO concentrations. Interestingly, hydrogen-bonding interactions reach the strongest when the molar fraction of DMSO is 0.4-0.5. Hydrogen-bonding interactions are prominent in the chemical shifts of hydrogen atoms in [Bpy](+) cations, and anisotropy is the main reason for the upfield shifts of DMSO in the presence of [Bpy][DCA]. The theoretical calculations offer in-depth studies of the structural evolution and NMR calculation.
WOS记录号	WOS:000427936300050
资助机构	National Natural Science Foundation of China [21406230, 91434203] ; Innovation International Team CAS [20140491518] ; Youth Innovation Promotion Association CAS [2017066] ; Beijing Natural Science Foundation [2182068] ; Key Research Program of Frontier Sciences, CAS [QYZDB-SSW-SLH022]
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/26812]
专题	中国科学院过程工程研究所
推荐引用方式 GB/T 7714	Zhang, YQ,He, HY,Zhang, SJ,et al. Hydrogen-Bonding Interactions in Pyridinium-Based Ionic Liquids and Dimethyl Sulfoxide Binary Systems: A Combined Experimental and Computational Study[J]. ACS OMEGA,2018,3(2):1823, 1833.
APA	Zhang, YQ.,He, HY.,Zhang, SJ.,Fan, MH.,Zhang, Yaqin.,...&Fan, Maohong.(2018).Hydrogen-Bonding Interactions in Pyridinium-Based Ionic Liquids and Dimethyl Sulfoxide Binary Systems: A Combined Experimental and Computational Study.ACS OMEGA,3(2),1823.
MLA	Zhang, YQ,et al."Hydrogen-Bonding Interactions in Pyridinium-Based Ionic Liquids and Dimethyl Sulfoxide Binary Systems: A Combined Experimental and Computational Study".ACS OMEGA 3.2(2018):1823.