Ionic liquids-coordinated Au catalysts for acetylene hydrochlorination: DFT approach towards reaction mechanism and adsorption energy

2018 ◽  
Vol 8 (4) ◽  
pp. 1176-1182 ◽  
Author(s):  
Hao Xu ◽  
Shijun Meng ◽  
Guohua Luo
Keyword(s):  
Experimental Data ◽  
Ionic Liquids ◽  
Reaction Mechanism ◽  
Adsorption Energy ◽  
Dft Study ◽  
Acetylene Hydrochlorination

A DFT study of Au–IL catalysts for acetylene hydrochlorination was carried out and consistency with experimental data was obtained.

DFT Study on the Chemical Absorption Mechanism of CO2 in Diamino Protic Ionic Liquids

2021 ◽  
Vol 125 (5) ◽  
pp. 1416-1428
Author(s):  
Jing Ma ◽  
Yutong Wang ◽  
Xueqing Yang ◽  
Mingxuan Zhu ◽  
Baohe Wang
Keyword(s):  
Ionic Liquids ◽  
Dft Study ◽  
Protic Ionic Liquids ◽  
Absorption Mechanism ◽  
Chemical Absorption

Effect of the Side-Chain Length and NLO Properties of the N-ethyl-N,N,N-trialkylammonium Ionic Liquids – A DFT Study

2021 ◽  
pp. 116251
Author(s):  
M.A. Olea-Amezcua ◽  
J.E. Castellanos-Águila ◽  
H. HernÁndez-Cocoletzi ◽  
E. Ferreira ◽  
M. Trejo-Durán ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Chain Length ◽  
Dft Study ◽  
Side Chain ◽  
Side Chain Length ◽  
Nlo Properties

Gas-liquid acetylene hydrochlorination under nonmercuric catalysis using ionic liquids as reaction media

2011 ◽  
Vol 13 (6) ◽  
pp. 1495 ◽  
Author(s):  
Gang Qin ◽  
Yuhan Song ◽  
Rui Jin ◽  
Jun Shi ◽  
Zhiyong Yu ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Acetylene Hydrochlorination ◽  
Reaction Media

Solubility of xylitol and sorbitol in ionic liquids – Experimental data and modeling

2012 ◽  
Vol 55 ◽  
pp. 184-192 ◽  
Author(s):  
Aristides P. Carneiro ◽  
Oscar Rodríguez ◽  
Eugénia A. Macedo
Keyword(s):  
Experimental Data ◽  
Ionic Liquids

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Synthesis of 2-Nitrobenzaldehyde in the Presence of Ionic Liquids

2011 ◽  
Vol 233-235 ◽  
pp. 1146-1151 ◽  
Author(s):  
Rui Yi Yan ◽  
Pu Yang ◽  
Zeng Xi Li ◽  
Hui Wang ◽  
Yan Yan Diao ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Reaction Mechanism ◽  
Nitrobenzyl Alcohol

A method for synthesizing of 2-nitrobenzaldehyde from 2-nitrobenzyl alcohol using ionic liquids (ILs) has been developed. The conversion of 2-nitrobenzyl alcohol and the selectivity of 2-nitrobenzaldehyde in the ionic liquids are higher than those in the traditional dichlorethane solvent. In addition, a reaction mechanism for the oxidation of 2-nitrobenzyl alcohol to 2-nitrobenzaldehyde is proposed.

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

2000 ◽  
Vol 19 (18) ◽  
pp. 3516-3526 ◽  
Author(s):  
Jorge J. Carbó ◽  
Carles Bo ◽  
Josep M. Poblet ◽  
Josep M. Moretó
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Allyl Halides
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