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Li, S1; Saielli, G2,3; Wang, YT
Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
语种英语
关键词ELECTROCHROMIC DEVICES DIELECTRIC-CONSTANT MOLECULAR-SOLVENTS ORGANIC-MOLECULES AQUEOUS-SOLUTIONS DFT CALCULATIONS FORCE-FIELD VIOLOGEN NMR SIMULATIONS
摘要Solutions of 1,1-dihexadecyl-4,4-bipyridinium di[bis(trifluoromethanesulfonyl)imide] salt, also known as dihexadecylviologen bistriflimide, in deuterated acetonitrile (ACN), dichloromethane (DCM) and chloroform (CDCl3), respectively, were investigated by the combination of H-1 and DOSY NMR spectroscopy, DFT calculations and MD simulation to understand the influence of solvent polarity and solute concentration (10(-5)-10(-1) M) on its aggregation behavior. We found that the polar solvent acetonitrile (ACN) does not favor ion aggregation and cluster formation. In the whole range of concentrations investigated, the system appears to be dominated by neutral ion pairs composed of one cation and two anions, possibly in fast equilibrium (on the NMR time scale) with small or slightly larger aggregates. The diffusion coefficient of the cationic species is only weakly affected by concentration. In contrast, the low-polar solvents of chloroform (CDCl3) and dichloromethane (DCM) strongly favor cluster formation above a certain concentration and the viologen diffusion coefficient in CDCl3 is much smaller and more strongly dependent on concentration than that in ACN. The information obtained from the MD simulations suggests that the aggregates have a structure similar to the isotropic liquid phase of the viologen-based ionic liquids and ionic liquid crystals. The lifetimes of such large clusters appear to be relatively long, beyond the time scale of tens of nanoseconds. Moreover, the results from the aromatic proton NMR resonances provide some insights on the dielectric constants inside the viologen aggregates.
2018
ISSN1463-9076
卷号20期号:35页码:22730-22738
合作性质国际
学科领域Chemistry ; Physics
学科门类Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
DOI10.1039/c8cp03055c
收录类别SCI
项目资助者National Natural Science Foundation of China [11774357, 11747601] ; National Natural Science Foundation of China [11774357, 11747601] ; CAS Biophysics Interdisciplinary Innovation Team Project [2060299] ; CAS Biophysics Interdisciplinary Innovation Team Project [2060299] ; CNR-CAS bilateral agreement 2014-2016 ; CNR-CAS bilateral agreement 2014-2016 ; CNR-CAS bilateral agreement 2017-2019 ; CNR-CAS bilateral agreement 2017-2019 ; CAS President's International Fellowship Initiative [2017VMC0005] ; CAS President's International Fellowship Initiative [2017VMC0005]
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文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/22727
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作者单位1.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Phys Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
3.Univ Padua, CNR, Ist Tecnol Membrane, Sez Padova, Via Marzolo 1, I-35131 Padua, Italy
4.Univ Padua, Dept Chem Sci, Via Marzolo 1, I-35131 Padua, Italy
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Li, S,Saielli, G,Wang, YT. Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(35):22730-22738.
APA Li, S,Saielli, G,&Wang, YT.(2018).Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(35),22730-22738.
MLA Li, S,et al."Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.35(2018):22730-22738.
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