A DFT study on the mechanism of three-component reaction between Cyclohexyl Isocyanide, dimethyl acetylenedicarboxylate and 2- mercaptobenzoxazole

Multicomponent reactions (MCRs), which have more than two reactants in a sequentialfashion to give products that retain the majority of the atoms of the starting materials, canlead to valuable heterocyclic scaffolds in a rapid and highly selective manner, and thus haveattracted more and more attention over the past decades [1-3]. Due to the extraordinaryfunction of isocyanide derivatives, isocyanide-based MCRs are frequently exploited, andsome examplesof the MCRs using isocyanide as a component have been reportedin recentyears [4,5]. We attempt to explore the mechanism of the reaction of cyclohexyl Isocyanideand diamethyl acetylenedicarboxylate with 2-Mercaptobenzoxazole.