We present a theoretical study of carbene formation from the 1-ethyl-3-methylimidazolium acetate ionic liquid in the absence and presence of CO2 in gas and liquid phase. Although CO2 physisorption constitutes a precursory step of chemisorption (the CO2's reaction with carbenes, which forms from cations via proton abstraction by anions), it also enables a very stable CO2-anion associate. However, this counteracts the chemical absorption by reducing the basicity of the anion and the electrophilicity of the CO2, which is reflected by charge transfer.
View Article and Find Full Text PDF