Insight into the role of [C2C1mim][OAc] and AgNO3 in the reaction of propargylic alcohols, CO2, and 2-aminoethanols

Abstract

The chemical fixation of CO2 has attracted elevated attentions since it is a promising pathway to solve the serious environmental pollution and fuel shortage. The three-component reaction of CO2, propargyl alcohols, and 2-aminoethanols is one of the most attractive candidates due to the wide applications and extreme importance of products. However, the reaction mechanism is desired to explore due to the complicated catalytic components and substrates. In addition, contribution of each catalytic component and actual catalytic component are still not clear. The mechanism of title reaction catalyzed by AgNO3/[C2C1mim][OAc] is elucidated by the density functional theory (DFT). In addition, the catalytic routes of AgNO3/[C4C1mim][OAc], AgNO3/[DBUH][OAc], AgNO3/[C2C1mim][NO3], and AgNO3/[C2C1mim][ClO4] are also considered to unfold the contribution of cation and anion. The atoms in molecule (AIM) and noncovalent interactions (NCI) are calculated for some important configurations to deeply understand the difference among various catalysts. To elucidate these issues is favorable to explore the more robust catalysts for this reaction.