Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids

Ju, Zhaoyang; Yao, Xiaoqian; Luo, Zhifan; Cao, Ming; Xiao, Weihua

doi:10.1016/j.carres.2019.107882

Cited by 16 publications

(17 citation statements)

References 59 publications

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“…The surface direction used here was Pt (111) and the size was 3.84 × 3.84 × 15.00 nm 3 . The SO 3 functional groups can regulate the polarity of ionic liquid and affect the vdW forces and electrostatic force between ions and ion-Pt interface, [42] while Pt surface is widely used in the ILs-based catalyst and electrochemical reduction. [43] Hence, we adopted Pt surface as the model substrate in the present work.…”

Section: Atomic Structurementioning

confidence: 99%

Understanding Electric Field‐Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface

Qin

Wang

et al. 2021

ChemElectroChem

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Understanding the electric field-dependent structure variation of ionic liquids (ILs) near electrodes is crucial to the rational design of ILs-based electrochemical applications. In the present work, the number density and ionic orientation show that anions in imidazole ILs accumulate first and then are pulled out while that in sulfonic imidazole ILs changes little as the electric field strengthens. Meanwhile, the evolution of layered structure of cation and anion leads to a stronger interfacial polarization compared to that in the bulk for various ILs. Moreover, the elongation and sulfonic modification of the side chain can further respectively strengthen and weaken the interfacial polarization. These quantitative relations among structure change, side-chain length, sulfonic group, and the electric field can provide practical guidelines in the ionic liquid design and management of the related electrochemical processes.

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Section: Atomic Structurementioning

confidence: 99%

Understanding Electric Field‐Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface

Qin

Wang

et al. 2021

ChemElectroChem

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“…43 Meanwhile, the Minnesota series functional M06-2X has been widely applied to describe hydrogen bonds, halogen bonds, and other weakly interacting systems. 21,44,45 Second, the M06-2X-D3/def2-QZVP 46 calculation level was executed to calculate the gas phase electronic energy of molecules without imaginary frequency. Lastly, the M06-2X/6-31G* calculation level was carried to determine the solvation free energy of the solute in n-dodecane.…”

Section: Methodsmentioning

confidence: 99%

Selective Separation of HNO₃ and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory

Sun

Yao

et al. 2021

J. Phys. Chem. B

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There is a huge demand for the highly selective separation of HNO3 and HCl in many industries, and solvent extraction is considered a feasible method. In this article, DFT calculations were performed to investigate the interactions between acids and extractants including alcohols, ketones, phosphorus, and amines. One of the significant findings to emerge from this study is that amines bind to acids through ion association. Nevertheless, the interaction between acids and alcohols, ketones, and phosphorus with a (RO)3PO structure is mainly dominated by hydrogen bonds. The change of Gibbs free energy in the extraction process shows that the phosphorus ((RO)3PO) is superior to other types of extractants in the selective separation of HNO3 and HCl. Furthermore, after the alkoxyl group (RO−) in phosphorus ((RO)3PO) is replaced by RN– or R– with less electronegativity, the interaction between HCl and the substituted extractants transitions from a hydrogen bond to ion association, but there are still strong hydrogen bonds between them and HNO3. That will lead to a decrease in the selectivity of phosphorus due to the change in interaction types. This new understanding should help the design and screening of efficient extractants for the separation of mineral acids.

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“…For instance, phenyl and benzyl groups could interact with fructose molecules due to a п‐stacking interaction or H‐bonding interactions due to anion or sulfone/sulfate groups. Ju et al [16a] . published ideas regarding these interactions in a theoretical study.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, these interactions can appear between fructose‐anion/cation. According to Ju's studies, [16a] on the one hand, the anion can form H‐bonding interactions, and, on the other hand, when the cation is functionalized with substituents such as [HSO 4 ] − , H‐bonding can become stronger between ionic liquids and fructose.…”

Section: Introductionmentioning

confidence: 99%

Triazolium‐based Ionic Liquids Supported on Alumina as Catalysts to Produce 5‐HMF from Fructose

et al. 2022

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The dehydration of fructose to selectively produce 5-HMF was catalytically developed in a new type of ionic liquids based on triazoles supported on alumina (Al 2 O 3 ). The synthesis of triazoles by 1,3-dipolar cycloaddition allows for creating a tailor-made triazole, that was eventually used to design catalysts based on triazolium-based ionic liquids. In this work, four catalysts based on triazolium-ionic liquids supported on Al 2 O 3 were synthesized to produce 5-HMF from fructose in DMSO as the reaction solvent. According to their molecular structure, the catalysts were tagged as TR

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Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids

Cited by 16 publications

References 59 publications

Understanding Electric Field‐Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface

Understanding Electric Field‐Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface

Selective Separation of HNO₃ and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory

Triazolium‐based Ionic Liquids Supported on Alumina as Catalysts to Produce 5‐HMF from Fructose

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Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids

Cited by 16 publications

References 59 publications

Understanding Electric Field‐Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface

Understanding Electric Field‐Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface

Selective Separation of HNO3 and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory

Triazolium‐based Ionic Liquids Supported on Alumina as Catalysts to Produce 5‐HMF from Fructose

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Selective Separation of HNO₃ and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory