DFT Study on the Structure of Ionic Liquid 1-Ethyl-3-methylimidazolium Hexafluorophosphate

This paper reports the ab initio and Density Functional Theory (DFT) studies on the structure of the ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate ([EMIM]+[PF6]-). Hartree-Fock (HF) and DFT(B3LYP) methods are respectively used to obtain the stable structure of the gas phase ion pair at the 6-311++G(d, p) basis set level. The theoretical IR spectra of [EMIM]+[PF6]- were obtained from the calculated vibrational frequencies and intensities. The changes of atomic charge population have been investigated using Natural Bond Orbital (NBO) analysis. The computational results show that there may exist hydrogen bonds between the cation and the anion. After ZPE and BSSE corrections, the interaction energy between the cation and the anion is –314.44 kJ?mol-1.

Synthesis and physico-chemical properties of new green electrolyte 1-butyl-3-methylimidazolium perchlorate

1-butyl-3-methylimidazolium perchlorate([BMIM]ClO4) was synthesized by two steps with N-methylimidazolium.Some physico-chemical properties,such as density,surface tension,viscosity,electrical conductivity as well as electrochemical window,were investigated and solvent performance was also studied.The results show that this kind of ionic liquid is an excellent electrolyte with low viscosity,high electrical conductivity and wide electrochemical window.In addition,[BMIM]ClO4 is soluble in most conventional solvents and some metal oxides have high solubility in it,which lays the foundation of direct electrolysis of metal oxides in this ionic liquid.

Synthesis and Characterization of Poly [2,2-( m-phenylene) -5,5-bibenzimidazole] in 1-butyl-3-methylimidazolium Chloride

Poly[ 2, 2-（m.phenylene） -5, 5-bibenzimidazole] （mPBI） were synthesized by mixing 3, 3＇, 4, 4＇-tetraaminobiphenyl and isophthallc acid in 1 -butyl-3 -methyUmidazolinm chloride （ E BMIM] CI）. Intrinsic viscosity of mPBI polymers was 0.67 dL/g which was measured in 96% sulfuric acid. The polymer was characterized by Fourier transform infrared spectroscopy （FTIR）, nuclear magnetic resonance （ 1H-NMR ）, and thermogravimetric analysis （TGA）. The effects of polymerization conditions on the intrinsic viscosity of mPBI were investigated. It showed that the molecular weight of polymer mainly depended on pre-reaction time and reaction temperature. Comparison of structure and properties of mPBI synthesized in ionic liquids（ILs） and polyphosphoric acid was also reported. It indicates that the ionic liquids are a kind of good solvents in synthesis process of m_PBI and ionic liquids mainly affect molecular weight of mPBL

Preparation and Properties of Regenerated Cellulose/Amylopectin Blend Fibers from 1-Butyl-3-Methylimidazolium Chloride with Controlled Biodegradation

Regenerated cellulose/amylopectin blend fibers with controlled biodegradation were produced using dry-jet wet-spinning technology from cellulose/amylopectin/1-butyl-3-methylimidazolium chloride blends.Morphological,structural and chemical analyses revealed that dense,homogeneous and void-free blend fibers were prepared in a two-stage dissolution process.The blend fibers were regenerated from water and treated with water or 95%(volume fraction)ethanol.However,cellulose-amylopectin interactions caused crystalline rearrangements in the blend fibers,resulting in a general decrease in crystallinity.Generally,tensile properties decreased with increasing amylopectin content,except that the blend fibers with 10%(mass fraction)amylopectin exhibited higher tensile strength than the regenerated cellulose control fibers.Ethanol treatment reduced the hydrophilicity of the blend fibers,increasing the crystallinity of the blend fibers.The blend fibers exhibited remarkable degradation,directly proportional to the amylopectin content.Despite higher crystallinity,ethanol-treated blend fibers degraded faster than water-treated fibers,indicating amylopectin and ethanol regulated the degradation.

Dispersive liquid–liquid microextraction of silver nanoparticles in water using ionic liquid1-octyl-3-methylimidazolium hexafluorophosphate

Using the ionic liquid（IL）1-octyl-3-methylimidazolium hexafluorophosphate as the extractant and methanol as the dispersion solvent,a dispersive liquid–liquid microextraction method was developed to extract silver nanoparticles（AgN Ps）from environmental water samples.Parameters that influenced the extraction efficiency such as IL concentration,pH and extraction time were optimized.Under the optimized conditions,the highest extraction efficiency for AgN Ps was above 90% with an enrichment factor of 〉90.The extracted AgN Ps in the IL phase were identified by transmission electron microscopy and ultraviolet–visible spectroscopy,and quantified by inductively coupled plasma mass spectrometry after microwave digestion,with a detection limit of 0.01 μg/L.The spiked recovery of AgN Ps was 84.4% with a relative standard deviation（RSD）of 3.8%（n = 6）at a spiked level of 5 μg/L,and 89.7% with a RSD of 2.2%（n = 6）at a spiked level of 300 μg/L,respectively.Commonly existed environmental ions had a very limited influence on the extraction efficiency.The developed method was successfully applied to the analysis of Ag NPs in river water,lake water,and the influent and effluent of a wastewater treatment plant,with recoveries in the range of 71.0%–90.9% at spiking levels of 0.11–4.7 μg/L.

The Effect of Ionic Liquids on the CaCO_3 Crystal Growth

In this paper, the effect of ionic liquids on the CaCO3 crystal growth has been studied for the first time. The obtained CaCO3 crystals were charactered by the X-ray diffraction and scanning electron micrographs. The results showed that the control ability of ionic liquids for CaCO3 crystals growth was dependent on the counter anion very much.

Enhancement of Sensitivity for Determination of Phenols in Environmental Water Samples by Single-drop Liquid Phase Microextraction Using Ionic Liquid prior to HPLC

A single-drop liquid phase micro-extraction procedure using 1-butyl-3-methylimidazolium hexafluorophosphate （[C4MIM][PF6]） was demonstrated for the sensitive determination of four phenols in water samples. Under the optimized conditions, the linear range of proposed method was excellent in the range of 0.5-100 μg·L^-1, the reproducibility （RSD, n=6） were in the range 5.4%-8.9% and detection limits （S/N=3） were 0.3, 0.3, 0.5 and 0.5 μg·L^-1 for 2, 4-dichlorophenol, 2-naphthol, 2-nitrophenol and 4-chlorophenol, respectively. The experimental results indicated that the effect of complex matrices natural water samples could be resolved with addition of sodium ethylene diamine tetracetate （EDTA） into the samples. Excellent spiked recoveries were achieved for these four phenols ranged from 86.2%-114.9 %. All these facts demonstrated that the proposed method with merits of low cost, simplicity and easy operating would be a competitive alternative procedure for the determination of such compounds at trace level.

Ionic Liquid-salt Aqueous Two-phase System, a Novel System for theExtraction of Abused Drugs

A 1-butyl-3-methylimidazolium chloride-salt aqueous two-phase system was studied on extraction of abused drugs. The effects of sorts of salts, temperature, concentration of salt and drugs on system were investigated systematically. A satisfactory extraction efficiency of 93% was obtained for papaverine while that of morphine was 65%. The extraction mechanism was primarily discussed.

Highly selective synthesis for 4,4′-bisphenol F from phenol and formaldehyde catalyzed with [C_4mim][HSO_4] ionic liquid

The effects of N-methylimidazole cation [Cnmim] with different alkyl chain lengths, the types of cations and anions of ionic liquids and the reaction parameters on the catalytic activity and the selectivity for 4,4′-bisphenol F were investigated. The hydrogen bonding between the hydroxyl of phenol and the C2-position hydrogen of imidazole moiety in hydrophilic imidazole-based ionic liquid has important influence on the selectivity for 4,4′-bisphenol F, and under the conditions of the molar ratio of phenol/[C4mim][HSO4] 1:1, reaction temperature65 °C and the theoretical molar ratio of phenol/formaldehyde 2:1, the selectivity for 4,4′-bisphenol F reached69.1%. Compared with the high phenol/formaldehyde ratio reported in literatures, the low molar ratio of phenol/formaldehyde and the low reaction temperature can greatly reduce energy consumption, and has important significance for industrial application.

Synthesis and Characterization of [Cu（N-MeIm）4（BF4）2] in Ionic Liquid

A new transition metal complex, [Cu（N-MeIm）4（BF4）2]（N-MeIm=N-methylated imidazoles, BF4= tetrafluoroborate）, was synthesized via the solvothermal method in ionic liquid. The ionic liquid acts as thermal decomposition reaction medium, soft temple agent and ligand compound. The central Cu（Ⅱ） ion is coordinated by four N atoms from four N-methylated imidazole ligands, and the four N-methylated imidazole rings are perpendicular to each other. The crystal structure of [Cu（N-MeIm）4（BF4）2] was determined by single crystal X-ray diffraction. The results of thermogravimetry（TG） and Fourier transform infrared spectrometry（FTIR） analyses were in accordance with that of crystal structure. The complex showed strong ligand-based absorbance with maximum wavelength at 208 and 231 nm, which are attributed to π-π＊ transition of the N-methylated imidazole ligands.