A computational study on the chemical fixation of carbon dioxide with 2-aminobenzonitrile catalyzed by 1-butyl-3-methyl imidazolium hydroxide ionic liquids

► Compared to the uncatalyzed reaction, the mechanism changes in presence of [Bmim]OH has been investigated. ► Three mechanistic pathways are proposed and evaluated. ► The real active species is NHC, which plays a critical role in catalytic cycle. ► The SCRF calculations based on the PCM model were performed.