The development of transition metal catalysts for facilitating efficient and economical organic transformations is an active and critical area of chemical research. One such reaction is copper-catalyzed selective azide-alkyne cycloaddition. While this “click chemistry” reaction offers a number of attractive synthetic features, the governing reaction mechanism remains largely unknown. Using density functional theory, we have investigated an interesting potential mechanism recently posited in the literature. Our results dispute that proposed mechanism, and we have sought a possible alternative route that is consistent with a number of well-established and published experimental results.

Investigation of copper catalyzed triazole synthesis: A computational exploration

251st National Meeting (2016)

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