Three-component reaction involving isoquinoline and dimethyl acethylenedicarboxylate in the presence of indole: Theoretical and experimental investigations of the reaction mechanism

The reaction kinetics among isoquinoline, dimethyl acetylenedicarboxylate, and indole (as NH-acid) were investigated using ultraviolet (UV) spectrophotometry. rate equation was obtained, the dependence of on different reactants determined, overall constant ( k ov ) calculated. By studying effects solvent, temperature, concentration rate, some useful information obtained. A logical mechanism consistent with experimental observations proposed. Also, comprehensive theoretical studies performed to evaluate potential energy surfaces all structures that participated in mechanism. Finally, proposed confirmed by obtained results probable paths also a correct product configuration suggested based results.