Bis-quaternary ammonium cation-based organic ionic plastic crystals: plastic crystal behaviour and ionic liquid properties above melting points

2013 ◽  
Vol 1 (44) ◽  
pp. 13956 ◽  
Author(s):  
Chengzhen Shi ◽  
Shichao Li ◽  
Wei Zhang ◽  
Lihua Qiu ◽  
Feng Yan
Keyword(s):  
Ionic Liquid ◽  
Quaternary Ammonium ◽  
Ammonium Cation ◽  
Plastic Crystal ◽  
Melting Points ◽  
Plastic Crystals

scholarly journals Conformational Analysis of Quaternary Ammonium-Type Ionic Liquid Cation, N,N-Diethyl-N-methyl-N-(2-methoxyethyl) Ammonium Cation

2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
Takahiro Takekiyo ◽  
Yusuke Imai ◽  
Hiroshi Abe ◽  
Yukihiro Yoshimura
Keyword(s):  
Ionic Liquid ◽  
Dipole Moment ◽  
Gas Phase ◽  
Quaternary Ammonium ◽  
Density Functional ◽  
Ammonium Cation ◽  
Extended Form ◽  
Functional Theory ◽  
Partial Charges ◽  
The Difference

Conformational preference of N,N-diethyl-N-methyl-N-(2-methoxyethyl) ammonium cation ([DEME]+), which is one of the quaternary ammonium-based ionic liquid cation, in the gas phase has been investigated using a density functional theory (DFT) calculation. Eight candidates for the stable conformers of [DEME]+ exist in the gas phase, and can it energetically classify into two groups. One is a five conformers group, which has the intramolecular attractive interaction form (the folded form). The other is a three conformers group, which is the noninteraction form (the extended form). The transformation from the folded form to the extended form induces large changes in the dipole moment and partial charges of N and O atoms. Here we show that the difference in the dipole moment and partial charges of N and O atoms associated with the conformational change of [DEME]+ are closely related to the molecular orientation of [DEME]-based ionic liquids in the liquid state.

scholarly journals Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (32) ◽  
pp. 19623-19629
Author(s):  
Vinay S. Kandagal ◽  
Jennifer M. Pringle ◽  
Maria Forsyth ◽  
Fangfang Chen
Keyword(s):  
Free Energy ◽  
Gas Separation ◽  
Free Energy Calculations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Plastic Crystal ◽  
Plastic Crystals ◽  
New Type ◽  
Gas Molecules ◽  
Gas Selectivity

The free energy calculation shows the different free energy changes of the adsorption and absorption of gas molecules into an organic ionic plastic crystal, successfully predicting the gas selectivity of this new type of gas separation material.

Solidification of Ionic Liquids: Theory and Techniques

2010 ◽  
Vol 63 (4) ◽  
pp. 544 ◽  
Author(s):  
Anja-Verena Mudring
Keyword(s):  
Phase Transition ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Solid Phase ◽  
Soft Materials ◽  
Separation Science ◽  
Vast Number ◽  
Plastic Crystals ◽  
Thermal Fluids ◽  
Solid Phase Transition

Ionic liquids (ILs) have become an important class of solvents and soft materials over the past decades. Despite being salts built by discrete cations and anions, many of them are liquid at room temperature and below. They have been used in a wide variety of applications such as electrochemistry, separation science, chemical synthesis and catalysis, for breaking azeotropes, as thermal fluids, lubricants and additives, for gas storage, for cellulose processing, and photovoltaics. It has been realized that the true advantage of ILs is their modular character. Each specific cation–anion combination is characterized by a unique, characteristic set of chemical and physical properties. Although ILs have been known for roughly a century, they are still a novel class of compounds to exploit due to the vast number of possible ion combinations and one fundamental question remains still inadequately answered: why do certain salts like ILs have such a low melting point and do not crystallize readily? This Review aims to give an insight into the liquid–solid phase transition of ILs from the viewpoint of a solid-state chemist and hopes to contribute to a better understanding of this intriguing class of compounds. It will introduce the fundamental theories of liquid–solid-phase transition and crystallization from melt and solution. Aside form the formation of ideal crystals the development of solid phases with disorder and of lower order like plastic crystals and liquid crystals by ionic liquid compounds are addressed. The formation of ionic liquid glasses is discussed and finally practical techniques, strategies and methods for crystallization of ionic liquids are given.

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