scholarly journals A Computational and Experimental Study of the Conformers of Pyrrolidinium Ionic Liquid Cations Containing an Ethoxy Group in the Alkyl Side Chain

2016 ◽  
Vol 2016 ◽  
pp. 1-9 ◽  
Author(s):  
Francesco Trequattrini ◽  
Oriele Palumbo ◽  
Sara Gatto ◽  
Giovanni Battista Appetecchi ◽  
Annalisa Paolone
Keyword(s):  
Experimental Study ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Basis Set ◽  
Side Chain ◽  
Vibration Frequencies ◽  
Ethoxy Group ◽  
Alkyl Side Chain ◽  
Pyrrolidinium Ionic Liquid ◽  
Absorbance Spectra

We investigate the conformers of the N-methoxyethyl-N-methylpyrrolidinium (PYR1(2O1)) and N-ethoxyethyl-N-methylpyrrolidinium (PYR1(2O2)) ionic liquid cations by means of DFT calculations at the B3LYP/6-31G⁎⁎ level and we calculate their infrared vibration frequencies. The comparison with the absorbance spectra of two ionic liquids containing these ions indicates good performance of such a combination of theory and basis set. The lowest energy conformer of each pyrrolidinium cation displays equatorial-envelope geometry; however, in contrast with the prototypical PYR14, the main alkyl side chain is not in an all-trans configuration, but it tends to be bent. Moreover, calculations indicate that the LUMO orbital extends more along the alkyl side chain in PYR1(2O1) and PYR1(2O2) than in the parent ion 1-butyl-1-methylpyrrolidinium (PYR14).

Insight into conformationally-dependent binding of 1-n-alkyl-3-methylimidazolium cations to porphyrin molecules using quantum mechanical calculations

2019 ◽  
Vol 21 (19) ◽  
pp. 10095-10104 ◽  
Author(s):  
Atiya Banerjee ◽  
Jindal K. Shah
Keyword(s):  
Ionic Liquid ◽  
Cytochrome P450 ◽  
Ionic Liquids ◽  
Binding Energies ◽  
Side Chain ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Alkyl Side Chain ◽  
Catalytic Center ◽  
Insight Into

The first step in the biodegradation of imidazolium-based ionic liquids involves the insertion of the –OH group into the alkyl side chain, and it is believed to be triggered by cytochrome P450. In this work, we investigate the effect of conformations on binding energies of ionic liquid cations to the catalytic center of P450.

Solubility Parameters Based on Refractive Index Data of Ionic Liquid

2014 ◽  
Vol 917 ◽  
pp. 45-55 ◽  
Author(s):  
Syamsul Bahari Abdullah ◽  
Zakaria Man ◽  
L. Ismail ◽  
Mohammed Ibrahim Abdul Mutalib ◽  
Mohamad Azmi Bustam
Keyword(s):  
Refractive Index ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Carbon Number ◽  
Parameters Estimation ◽  
Solubility Parameters ◽  
Side Chain ◽  
Refractive Indices ◽  
Alkyl Side Chain ◽  
Refractive Index Data

This article reports on the estimation of solubility parameters using refractive index for a series of imidazolium-based ionic liquids (ILs) and their dependencies on the carbon number of alkyl side-chain of cation and anion. Gathering about 35 ILs of refractive indices data from the literature, the solubility parameters estimation fit well with the suggested correlation. The precision of the estimated solubility parameters obtained indicates that the refractive index-solubility parameters correlation can be an alternative tool to estimate solubility parameter value for ILs.

scholarly journals Comprehensive study on the impact of the cation alkyl side chain length on the solubility of water in ionic liquids

2015 ◽  
Vol 210 ◽  
pp. 264-271 ◽  
Author(s):  
Kiki A. Kurnia ◽  
Catarina M.S.S. Neves ◽  
Mara G. Freire ◽  
Luís M.N.B.F. Santos ◽  
João A.P. Coutinho
Keyword(s):  
Ionic Liquids ◽  
Chain Length ◽  
Side Chain ◽  
Alkyl Side Chain ◽  
Side Chain Length ◽  
The Impact ◽  
Comprehensive Study

scholarly journals Studies on the Antibacterial Influence of Two Ionic Liquids and their Corrosion Inhibition Performance

2020 ◽  
Vol 10 (4) ◽  
pp. 1444 ◽  
Author(s):  
Mohamed F. Shehata ◽  
Ashraf M. El-Shamy ◽  
Khaled M. Zohdy ◽  
El-Sayed M. Sherif ◽  
Sherif Zein El Abedin
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Synergistic Effect ◽  
Corrosion Inhibition ◽  
Hydroxyl Group ◽  
Side Chain ◽  
Imidazolium Cation ◽  
Corrosion Effect ◽  
Inhibition Performance

In this paper the anti-bacterial and the anti-corrosion effect of two different ionic liquids, namely 1-(2-hydroxyethyl)-3-methylimidazolinium chloride ([OH-EMIm]Cl) and 1-ethyl-3-methyleimidazolinium chloride ([EMIm]Cl) was demonstrated. The results revealed that the corrosion inhibition influence of the ionic liquid [OH-EMIm]Cl is higher than that of the ionic liquid [EMIm]Cl. Furthermore, the ionic liquid [OH-EMIm]Cl showed better biocidal influence compared with the ionic liquid [EMIm]Cl. This indicates the synergistic effect due to the incorporation of the hydroxyl group into the side chain of the imidazolium cation leading to enhanced antibacterial and anticorrosion effect.

scholarly journals Percolation Phase Transition from Ionic Liquids to Ionic Liquid Crystals

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Shen Li ◽  
Yanting Wang
Keyword(s):  
Phase Transition ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Chain Length ◽  
Complex Fluids ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Side Chain ◽  
Side Chains ◽  
Side Chain Length

Abstract Due to their complex molecular structures and interactions, phase behaviors of complex fluids are quite often difficult to be identified by common phase transition analysis methods. Percolation phase transition, on the other hand, only monitors the degree of connection among particles without strict geometric requirements such as translational or orientational order, and thus suitable for pinpointing phase transitions of complex fluids. As typical complex fluids, ionic liquids (ILs) exhibit phases beyond the description of simple liquid theories. In particular, with an intermediate cationic side-chain length, ILs can form the nanoscale segregated liquid (NSL) state, which will eventually transform into the ionic liquid crystal (ILC) structure when the side chains are adequately long. However, the microscopic mechanism of this transformation is still unclear. In this work, by means of coarse-grained molecular dynamics simulation, we show that, with increasing cationic side-chain length, some local pieces of non-polar domains are gradually formed by side chains aligned in parallel inside the NSL phase, before an abrupt percolation phase transition happens when the system transforms into the ILC phase. This work not only identifies that the NSL to ILC phase transition is a critical phenomenon, but also demonstrates the importance of percolation theory to complex fluids.

Polymerized ionic liquid diblock copolymers with long alkyl side-chain length

Polymer ◽  
2014 ◽  
Vol 55 (16) ◽  
pp. 3360-3369 ◽  
Author(s):  
Jacob R. Nykaza ◽  
Yuesheng Ye ◽  
Yossef A. Elabd
Keyword(s):  
Ionic Liquid ◽  
Chain Length ◽  
Diblock Copolymers ◽  
Side Chain ◽  
Alkyl Side Chain ◽  
Side Chain Length ◽  
Polymerized Ionic Liquid

Influence of the alkyl side-chain length on the ultrafast vibrational dynamics of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide (CnmimNTf2) ionic liquids

2017 ◽  
Vol 19 (24) ◽  
pp. 15988-15995 ◽  
Author(s):  
Mehdi Mohammad Kazemi ◽  
Mahesh Namboodiri ◽  
Patrice Donfack ◽  
Arnulf Materny ◽  
Daniela Kerlé ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Ionic Liquids ◽  
Chain Length ◽  
Vibrational Energy ◽  
Femtosecond Spectroscopy ◽  
Side Chain ◽  
Alkyl Side Chain ◽  
Vibrational Dynamics ◽  
Time Resolved ◽  
Imidazolium Ionic Liquids

Time-resolved femtosecond spectroscopy reveals enhanced ultrafast vibrational energy transfer in imidazolium ionic liquids with long alkyl side chain.

scholarly journals Rheology of phosphonium ionic liquids: a molecular dynamics and experimental study

2018 ◽  
Vol 20 (15) ◽  
pp. 10193-10203 ◽  
Author(s):  
Sten Sarman ◽  
Yong-Lei Wang ◽  
Patrick Rohlmann ◽  
Sergei Glavatskih ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Phosphonium Ionic Liquids

Comparison between the theoretical and experimental viscosity of an ionic liquid.

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