Ionic liquids-coordinated Au catalysts for acetylene hydrochlorination: DFT approach towards reaction mechanism and adsorption energy was written by Xu, Hao;Meng, Shijun;Luo, Guohua. And the article was included in Catalysis Science & Technology in 2018.Electric Literature of C7H13ClN2 This article mentions the following:
The addition of various ILs to a Au catalytic system for acetylene hydrochlorination reaction was explored via d. functional theory (DFT) calculations The most common IL cations including imidazolium IL cations, quaternary ammonium IL cations and quaternary phosphonium IL cations were selected and compared. The reaction pathways were explored and the corresponding activation energies were obtained. Adsorption energies of each reactant and product were calculated, which was crucial for predicting the performance of the catalysts. IL addition can significantly change the energy profiles in the reaction pathways and the adsorption energies of each reactant and product, indicating the capacity of ILs for tuning the catalytic properties of Au catalysts in this reaction. Exptl. activation energies were obtained and the data were compared with DFT results. The consistency of computational and exptl. results provides valuable instructions for the design and preparation of high performance non-Hg catalysts for acetylene hydrochlorination. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Electric Literature of C7H13ClN2).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Imidazole derivatives generally have good solubility in protic solvents. Simple imidazole derivatives, such as 1H-imidazole, 2-methyl-1H-imidazole, and 1,2-dimethylimidazole, have very high solubility in water. The pharmacophore of imidazole exists in bioactive compounds including amino acids, plant growth regulators and therapeutic agents.n increase of the alkyl chain length of the alcohols. Electric Literature of C7H13ClN2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem