Experimental and theoretical studies on compositions, structures, and IR and NMR spectra of functionalized protic ionic liquids

2016 ◽  
Vol 18 (29) ◽  
pp. 19731-19737 ◽  
Author(s):  
Yingna Cui ◽  
Jingmei Yin ◽  
Changping Li ◽  
Shenmin Li ◽  
Ailing Wang ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Liquid Phase ◽  
Dft Calculations ◽  
Nmr Spectra ◽  
Theoretical Studies ◽  
Protic Ionic Liquids ◽  
Ir And Nmr Spectra ◽  
Experimental Spectroscopy ◽  
Experimental And Theoretical Studies

DMCEAP and DMEOAP are composed of neutral and ionized species in the liquid phase as investigated through experimental spectroscopy and DFT calculations.

scholarly journals Synergy between Ionic Liquids and CuCl2 in Gas–Liquid Phase Reactions of Acetylene Hydrochlorination

Catalysts ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 504 ◽  
Author(s):  
Yi Yu ◽  
Yuxue Yue ◽  
Bolin Wang ◽  
Haihua He ◽  
Zhong-Ting Hu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Ionic Liquids ◽  
Activated Carbon ◽  
Liquid Phase ◽  
Dft Calculations ◽  
Synergetic Effect ◽  
Good Explanation ◽  
Experimental Results ◽  
Acetylene Hydrochlorination ◽  
Reaction Media

We studied the acetylene hydrochlorination in gas–liquid phase reactions using ionic liquids (IL) as the reaction media and CuCl2 as the catalyst. The Cu-IL catalyst showed strong synergy between the IL and the Cu(II) active catalytic species. For [PrMIm]Cl, the Cu-IL catalyst exhibited significant enhancement of the catalytic activity in comparison with the CuCl2 catalyst supported on activated carbon and the IL alone as the catalyst. We have also performed DFT calculations of the reaction process, which provides a good explanation of our experimental results and for the synergetic effect. Our result suggests that ILs may be used to improve the activity of other metallic catalysts for the hydrochlorination reaction of acetylene.

scholarly journals The infrared spectra of protic ionic liquids: performances of different computational models to predict hydrogen bonds and conformer evolution

2020 ◽  
Vol 22 (14) ◽  
pp. 7497-7506 ◽  
Author(s):  
O. Palumbo ◽  
A. Cimini ◽  
F. Trequattrini ◽  
J.-B. Brubach ◽  
P. Roy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Infrared Spectra ◽  
Computational Models ◽  
Far Infrared ◽  
Protic Ionic Liquids ◽  
Far Infrared Spectra

DFT calculations with the ωB97-D functional reproduce hydrogen bonding features of the far-infrared spectra of diethylmethylammonium methanesulfonate and diethylmethylammonium trifluoromethanesulfonate.

Experimental and Theoretical Studies on the Reduction of CO2 to CO with Chloro(methyl)disilane Components from the Direct Process

Synlett ◽  
2017 ◽  
Vol 28 (18) ◽  
pp. 2439-2444 ◽  
Author(s):  
Frank Jensen ◽  
Troels Skrydstrup ◽  
Mathias Flinker ◽  
Sara Lopez ◽  
Dennis Nielsen ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
Dft Calculations ◽  
Theoretical Studies ◽  
Direct Process ◽  
Industrial Synthesis ◽  
Reduce Carbon Dioxide ◽  
Reduction Of Co2 ◽  
Fluoride Salts ◽  
Experimental And Theoretical Studies

Three disilanes, (CH3)3SiSi(CH3)3, Cl(CH3)2SiSi(CH3)2Cl, and Cl2(CH3)SiSi(CH3)Cl2, all representing components of the Direct Process residue for the industrial synthesis of chloromethylsilanes, were evaluated for their abilities to reduce carbon dioxide to carbon monoxide upon treatment with fluoride salts. In particular, Cl(CH3)2SiSi(CH3)2Cl proved to be highly efficient upon the use of stoichiometric amounts of potassium bifluoride. DFT calculations performed on the reduction steps with (CH3)3SiSi(CH3)3 and fluorinated analogues of this disilane suggest that the previously proposed pathway involving an intermediate silacarboxylic acid is plausible.

Imidazolium-based ionic liquids as modulators of corrosion inhibition of SDS on mild steel in hydrochloric acid solutions: experimental and theoretical studies

RSC Advances ◽  
2015 ◽  
Vol 5 (16) ◽  
pp. 11697-11713 ◽  
Author(s):  
Ali Yousefi ◽  
Soheila Javadian ◽  
Nima Dalir ◽  
Jamal Kakemam ◽  
Jafar Akbari
Keyword(s):  
Ionic Liquids ◽  
Hydrochloric Acid ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Steel Surface ◽  
Theoretical Studies ◽  
Acid Solutions ◽  
Mild Steel Surface ◽  
Hydrochloric Acid Solutions ◽  
Experimental And Theoretical Studies

Surface interaction and corrosion processes of imidazolium-based ionic liquids and their mixtures with SDS on a mild steel surface.

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