A theoretical study of the substituent effect on reactions of amines, carbon dioxide and ethylene oxide catalyzed by binary ionic liquids

Abstract

DFT calculations indicate that the key activation barriers in the reaction of ethylene oxide and amines play an important role in determining the yields of products.

Mechanistic Studies of CO2 Cycloaddition Reaction Catalyzed by Amine-Functionalized Ionic Liquids

“…The previous studies (Elageed et al, 2016; Luo et al, 2016; Huang et al, 2017; Ji et al, 2018) supported that the imidazolium rings of ionic liquids could form hydrogen bonding interaction with epoxides. In AFIL, the moiety of 2-buthylimidazole can assist the ring-opening process of epoxides through hydrogen-bonding interaction with them.…”

“…Girard et al (2014) calculated the mechanism of CO 2 with the styrene oxide catalyzed by BmimBr. Luo et al (2016) and Huang et al (2017) performed detailed DFT calculations on the reaction mechanisms of amines, CO 2 and EO catalyzed by the binary ionic liquids BmimBr and BmimOAc. Further, Ji et al (2018) researched an efficient catalyst that was composed of imidazolium ionic liquids and organic bases for catalyzing the cycloaddition of CO 2 and epoxides under atmospheric pressure.…”

Tracking intramolecular energy redistribution dynamics in aryl halides: the effect of halide mass

“…The substituent effect is one of the most important concepts in chemistry, biochemistry, and related elds. [1][2][3][4] When substituted benzenes became the subject of a spectroscopic study, [5][6][7][8] there was much confusion regarding the results, such as the inuence of substituents on reactivity and stability of the very wide range of organic species containing aromatic moieties. [9][10][11][12] Analysis of mono-substituted benzenes reveals that the inuence of a single group will be essential.…”

Enhanced Performance and Stability of 3D/2D Tin Perovskite Solar Cells Fabricated with a Sequential Solution Deposition

“…Third, CHA has size and rigidity similar to AN, but its device performance is much poorer. 41 In addition to the π−π interaction of the aromatic groups, the acidity must be considered for the superior performance of the AN device. 40,42 Because the ammonium group is directly attached to the phenyl ring, the π-conjugation of the electrons in the N atom of the AN cation with those in the phenyl ring leads to delocalization of the charges and thus decreased the charge density at the N atom to make the cation AN a strong acid (pK a = 4.6 vs 9.8 for PEA).…”