scholarly journals Ion-pair evaporation from ionic liquid clusters

2010 ◽  
Vol 21 (8) ◽  
pp. 1382-1386 ◽  
Author(s):  
Christopher J. Hogan ◽  
Juan Fernandez de la Mora
Keyword(s):  
Ionic Liquid ◽  
Ion Pair ◽  
Liquid Clusters

Accurate prediction of the structure and vibrational spectra of ionic liquid clusters with the generalized energy-based fragmentation approach: critical role of ion-pair-based fragmentation

2018 ◽  
Vol 20 (19) ◽  
pp. 13547-13557 ◽  
Author(s):  
Yunzhi Li ◽  
Dandan Yuan ◽  
Qingchun Wang ◽  
Wei Li ◽  
Shuhua Li
Keyword(s):  
Ionic Liquid ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Critical Role ◽  
Ion Pair ◽  
Accurate Prediction ◽  
Liquid Clusters

The GEBF method with the ion-pair-based fragmentation has been developed to facilitate ab initio calculations of general ionic liquid clusters.

Amine basicity: measurements of ion pair stability in ionic liquid media

Tetrahedron ◽  
2007 ◽  
Vol 63 (47) ◽  
pp. 11681-11685 ◽  
Author(s):  
Francesca D'Anna ◽  
Renato Noto
Keyword(s):  
Ionic Liquid ◽  
Ion Pair ◽  
Liquid Media

1-Alkyl-3-Methylimidazolium Cation Binding Preferences in Hexafluorophosphate Ionic Liquid Clusters Determined Using Competitive TCID Measurements and Theoretical Calculations

2021 ◽  
Author(s):  
Harrison A. Roy ◽  
Mary Rodgers
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Theoretical Calculations ◽  
Cation Binding ◽  
Macroscopic Properties ◽  
Liquid Clusters

Ionic liquids (ILs) exhibit unique properties that have led to their development and widespread use for a variety of applications. Development efforts have generally focused on achieving desired macroscopic properties...

Density Functional Theory Study on the Absorption of CO2 by the Ionic Liquid of 1-butyl-3-methylimidazolium Acetate

2013 ◽  
Vol 807-809 ◽  
pp. 543-548 ◽  
Author(s):  
Yan Fei Chen ◽  
Yan Hong Cui ◽  
Dong Shun Deng ◽  
Ning Ai
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Density Functional ◽  
Ion Pairs ◽  
Ion Pair ◽  
Frontier Molecular Orbitals ◽  
Density Functional Theory Study ◽  
Electronic Density ◽  
Functional Theory

The absorptions of CO2on the 1-butyl-3-methylimidazolium acetate ([Bmi [Ac]) with different substituents are calculated systematically at GGA/PW91 level. Three hydrogen bonds are formed between [A and cations of 1-n-[Bmi [A ([NBmi+) and 1-tert-[Bmi [A ([TBmi+). The interaction between CO2and the [NBmi [A by a C-O bond is much weaker than that with the [TBmi [A by forming a O...O...C...C four member-ring. The chemisorption of CO2on the ion pairs of [NBmi [A is much weaker than that on the [TBmi [A, resulted from the absorption energies analysis. The frontier molecular orbitals shows the electronic density overlap between absorbed CO2and the [A in CO2-[NBmi [A is much weaker than that in [TBmi [A. Therefore, the chemisorption of CO2on the ion pair of [NBmi [A is much weaker than that on the [TBmi [A. The ionic liquids based [NBmi+can be used repetitively, and the adsorbed CO2would be easier desorbed.

scholarly journals Valence electronic structure of [EMIM][B(CN)4]: ion-pair vs. bulk description

RSC Advances ◽  
2019 ◽  
Vol 9 (57) ◽  
pp. 33140-33146 ◽  
Author(s):  
I. Kuusik ◽  
M. Berholts ◽  
J. Kruusma ◽  
A. Tõnisoo ◽  
E. Lust ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectrum ◽  
Ion Pair ◽  
Calculation Methods ◽  
Valence Electronic Structure

The ultraviolet photoelectron spectrum of the [EMIM][B(CN)4] ionic liquid was recorded and simulated using different ab initio ion-pair and bulk calculation methods.

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