scholarly journals Anti-electrostatic hydrogen bonding between anions of ionic liquids：a density functional theory study

2021 ◽  
Author(s):  
Junwu Chen ◽  
Kun Dong ◽  
Lei Liu ◽  
Xiangping Zhang ◽  
Suojiang Zhang
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Physicochemical Properties ◽  
Crucial Role ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Hydrogen bonds (HBs) play a crucial role in the physicochemical properties of ionic liquids (ILs). At present, HBs between cations and anions (Ca-An) or between cations (Ca-Ca) in ILs have...

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.

Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study

2012 ◽  
Vol 19 (2) ◽  
pp. 589-599 ◽  
Author(s):  
Zahrabatoul Mosapour Kotena ◽  
Reza Behjatmanesh-Ardakani ◽  
Rauzah Hashim ◽  
Vijayan Manickam Achari
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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