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Investigation of the reaction mechanism between cyclohexyl isocyanide and dimethyl acetylenedicarboxylate in the presence of 2-mercaptobenzoxazole: a theoretical study

The one-pot, three-component reaction mechanism consisting of cyclohexyl isocyanide R1, dimethylacetylenedicarboxylate R2, and 2-mercaptobenzoxazole R3 has been investigated theoretically at the B3LYP/6-311++G(d,p) level. The solvent effect was also studied in dichloromethane using the SCRF (PCM) method. Four possible reaction pathways (including a, b, c and d) were suggested. The results showed that the first step of the reaction mechanism in all pathways was determined as a rate-determining step. Theoretical data indicate that the rate of the overall reaction is second order, depending on the concentrations of compounds R1 and R2. NBO analyses were applied to determine the importance of hyper conjugative interactions in the conformational equilibrium and understanding of the molecular interactions. the best reaction pathway and the best product were predicted according to the theoretical study.

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