Insights into the catalytic activity of boron-doped thiazoles in the Diels-Alder reaction.

The role of boron-doped thiazoles as a Lewis acid catalyst in [4+2] cycloaddition reaction between 1,3-butadiene and acrolein has been addressed. Three different organic heterocycles were designed to study their catalytic activity. It has been observed that these heterocycles efficiently work as catalysts than the well-known Lewis acid BF. All the reactions follow the normal electron demand process and are exothermic. Different conceptual DFT-based reactivity descriptors and electronic structure principles such as maximum hardness and minimum electrophilicity lend additional support to the feasibility of the reaction mechanism. The reaction force (RF), reaction electronic flux (REF), and its different components exhibit a detailed electronic activity throughout the reaction.