Computational studies of the metal-free [3+2] cycloaddition reaction of azide with enaminone for the synthesis of 1,2,3-triazoles

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In this study, we investigated the mechanism of [3+2] cycloaddition (32CA) reaction between phenyl azide and phenyl enaminone using the M06-2X/6-31+G(d,p) level of theory for the first time.