scholarly journals Experimental sensing and density functional theory study of an ionic liquid mediated carbon nanotube modified carbon-paste electrode for electrochemical detection of metronidazole

2017 ◽  
Vol 70 ◽  
Author(s):  
Maliheh Saghravanian ◽  
Mahmoud Ebrahimi ◽  
Zarrin Es'haghi ◽  
S. Ali Beyramabadi
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Carbon Nanotube ◽  
Electrochemical Detection ◽  
Density Functional ◽  
Modified Carbon Paste Electrode ◽  
Density Functional Theory Study ◽  
Carbon Paste ◽  
Functional Theory ◽  
Paste Electrode

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 Density Functional Theory Study of Ionic Liquid Adsorption on Circumcoronene Shaped Graphene

2018 ◽  
Vol 122 (5) ◽  
pp. 2624-2631 ◽  
Author(s):  
Anton Ruzanov ◽  
Meeri Lembinen ◽  
Heigo Ers ◽  
José M. García de la Vega ◽  
Isabel Lage-Estebanez ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Liquid Adsorption

Facile Preparation of Ionic Liquid‐coated Copper Nanowire‐modified Carbon Paste Electrode for Electrochemical Detection of Etilefrine Drug

2019 ◽  
Vol 40 (6) ◽  
pp. 560-565 ◽  
Author(s):  
Sada Venkateswarlu ◽  
Manthrapudi Venu ◽  
Yenegu Veera Manohara Reddy ◽  
Bathinapatla Sravani ◽  
K. Mallikarjuna ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electrochemical Detection ◽  
Carbon Paste Electrode ◽  
Modified Carbon Paste Electrode ◽  
Carbon Paste ◽  
Copper Nanowire ◽  
Facile Preparation ◽  
Paste Electrode

Structures and stability of ionic liquid model with imidazole and hydrogen fluorides chains: Density functional theory study

2006 ◽  
Vol 425 (1-3) ◽  
pp. 167-178 ◽  
Author(s):  
Liangfa Gong ◽  
Wenli Guo ◽  
Jieming Xiong ◽  
Ruxiong Li ◽  
Xinmin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Liquid Model
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