Difference for the absorption of SO2 and CO2 on [Pnnnm][Tetz] (n=1, m=2, and 4) ionic liquids: A density functional theory investigation

Cui, Yanhong; Chen, Yanfei; Deng, Dongshun; Ai, Ning; Yong, Zhao

doi:10.1016/j.molliq.2014.06.023

Cited by 15 publications

(6 citation statements)

References 25 publications

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“…10,11 Over the past decades, ILs were systematically developed 12,13 and used in many fields, such as catalytic reaction, 14 extraction, and separation. 15 In particular, the reversible absorption performance of ILs for SO 2 , 16,17 CO 2 , 18,19 and H 2 S 20 has also been confirmed. In 2016, Wang et al 21 reported that azole-based ILs exhibited higher NO absorption by multiple-site chemical absorption.…”

Section: Introductionmentioning

confidence: 69%

Efficient and Reversible Nitric Oxide Absorption by Low-Viscosity, Azole-Derived Deep Eutectic Solvents

Chen

Wei

et al. 2019

J. Chem. Eng. Data

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Deep eutectic solvents (DESs) have been extensively studied and applied to the absorption of acid gases. However, the absorption of nitric oxide (NO) by DES has rarely been reported. In this work, we found that NO can be absorbed by azole-derived DESs effectively and reversibly. A series of DESs with low viscosity based on tetrazolium (Tetz), triazole, and imidazole as hydrogen bond donors (HBDs) and common ionic liquids as hydrogen bond acceptors (HBAs) were prepared. The absorption results showed that DESs based on tetrabutylphosphine chloride (P4444Cl) as HBA or Tetz as HBD exhibited higher NO absorption. Notably, Tetz/P4444Cl DES exhibited the NO absorption values of 2.10 and 1.01 mol/mol at 101.3 and 12 kPa partial pressures, respectively, and 303.15 K. In addition, the NO absorption capacity decreased continuously with the increasing temperature. The evaporation of Tetz/P4444Cl DES can be ignored during the absorption progress. The results of thermogravimetric analysis measurement and regeneration experiments demonstrated that Tetz/P4444Cl possessed desirable thermostability and reusability. The absorption mechanism of NO by Tetz/P4444Cl was studied by Fourier transform infrared, 1H NMR, and Gaussian simulations. It was found that there was chemical interaction between NO and the hydrogen-containing nitrogen atom of Tetz.

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Section: Introductionmentioning

confidence: 69%

Efficient and Reversible Nitric Oxide Absorption by Low-Viscosity, Azole-Derived Deep Eutectic Solvents

Chen

Wei

et al. 2019

J. Chem. Eng. Data

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“…Nevertheless, azolium cations have been successfully used to make imidazolium and tetrazolium poly(1,2,4‐triazolyl)borate ILs,31 which we believe to be suitable cations for our proposed ILs. Additionally, the effect of the cation on the binding strength has been proven to be limited and has also been shown to have a similar influence on each binding site 21…”

Section: Resultsmentioning

confidence: 99%

Superparamagnetic CuFeO₂ Nanoparticles in Deep Eutectic Solvent: an Efficient and Recyclable Catalytic System for the Synthesis of Imidazo[1,2‐a]pyridines

et al. 2014

ChemCatChem

119

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Superparamagnetic CuFeO2 nanoparticles were prepared and characterized by XRD, SEM, TEM, FRIR spectroscopy, and vibrating sample magnetometry techniques. The catalytic activity of CuFeO2 nanoparticles was investigated in the one‐pot, three‐component reaction of 2‐aminopyridines, aldehydes, and alkynes using citric acid–dimethylurea melt as a green solvent. An array of imidazo[1,2‐a]pyridines were obtained in good to excellent yields. The catalytic system can be successfully reused six times with keeping its catalytic performance.

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“…20 The generalized gradient approximation (GGA) functional by Perdrew and Wang (PW91) 21 has been found to be suitable to study exchange correlations. 22 Therefore, here, geometry optimizations were performed by using the GGA-PW91 functional and DNP basis set in the Dmol 3 module of the Material Studio 8.0 software package. 23,24 Electron density, electrostatic potential, and population analysis were conducted at the same level.…”

Section: Methodsmentioning

confidence: 99%

“…The double numerical plus polarization (DNP) basis set, which adds the polarized d- and p-function to nonhydrogen atoms and hydrogen atoms, separately, has been reported to be accurate for investigating IL interactions . The generalized gradient approximation (GGA) functional by Perdrew and Wang (PW91) has been found to be suitable to study exchange correlations . Therefore, here, geometry optimizations were performed by using the GGA-PW91 functional and DNP basis set in the Dmol module of the Material Studio 8.0 software package. , Electron density, electrostatic potential, and population analysis were conducted at the same level.…”

Section: Methodsmentioning

confidence: 99%

Comparison of Electronic and Physicochemical Properties between Imidazolium-Based and Pyridinium-Based Ionic Liquids

Visscher

Gates

2018

J. Phys. Chem. B

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To compare 1-butyl-3-methylimidazolium ([BMIM])- and 1-butyl-3-methylpyridinium ([BMPy])-based ionic liquids (ILs) and investigate the influence of intramolecular and intermolecular interactions on physicochemical properties, a systematic study was performed on the electronic structures and physicochemical properties of [BMIM] tetrafluoroborate ([BMIM][BF]), [BMIM] hexafluorophosphate ([BMIM][PF]), [BMIM] hydrogen sulfate ([BMIM][HSO]), [BMIM] methylsulfate ([BMIM][MSO]), [BMIM] ethylsulfate ([BMIM][ESO]), [BMPy] tetrafluoroborate ([BMPy][BF]), [BMPy] hexafluorophosphate ([BMPy][PF]), [BMPy] hydrogen sulfate ([BMPy][HSO]), [BMPy] methylsulfate ([BMPy][MSO]), and [BMPy] ethylsulfate ([BMPy][ESO]) using density functional theory and molecular dynamics simulation. The results reveal that aggregation behavior exists in [HSO]- and [ESO]-based ILs, and the differences between their densities and self-diffusion coefficients are smaller when there is an aggregation effect in ILs. A dimer is formed by two strong hydrogen bonds between two [HSO] anions in [HSO]-based ILs, and the existence of hydrogen bonds in ILs increases density and decreases the self-diffusion coefficient. The intermolecular interaction strength of [BMIM]-based ILs is stronger than that of [BMPy]-based ILs.

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Difference for the absorption of SO2 and CO2 on [Pnnnm][Tetz] (n=1, m=2, and 4) ionic liquids: A density functional theory investigation

Cited by 15 publications

References 25 publications

Efficient and Reversible Nitric Oxide Absorption by Low-Viscosity, Azole-Derived Deep Eutectic Solvents

Efficient and Reversible Nitric Oxide Absorption by Low-Viscosity, Azole-Derived Deep Eutectic Solvents

Superparamagnetic CuFeO₂ Nanoparticles in Deep Eutectic Solvent: an Efficient and Recyclable Catalytic System for the Synthesis of Imidazo[1,2‐a]pyridines

Comparison of Electronic and Physicochemical Properties between Imidazolium-Based and Pyridinium-Based Ionic Liquids

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Difference for the absorption of SO2 and CO2 on [Pnnnm][Tetz] (n=1, m=2, and 4) ionic liquids: A density functional theory investigation

Cited by 15 publications

References 25 publications

Efficient and Reversible Nitric Oxide Absorption by Low-Viscosity, Azole-Derived Deep Eutectic Solvents

Efficient and Reversible Nitric Oxide Absorption by Low-Viscosity, Azole-Derived Deep Eutectic Solvents

Superparamagnetic CuFeO2 Nanoparticles in Deep Eutectic Solvent: an Efficient and Recyclable Catalytic System for the Synthesis of Imidazo[1,2‐a]pyridines

Comparison of Electronic and Physicochemical Properties between Imidazolium-Based and Pyridinium-Based Ionic Liquids

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Superparamagnetic CuFeO₂ Nanoparticles in Deep Eutectic Solvent: an Efficient and Recyclable Catalytic System for the Synthesis of Imidazo[1,2‐a]pyridines