The development of transition metal catalysts for facilitating efficient and economical organic transformations remains an active area of research. One such transformation we have investigated recently is the selective copper-catalyzed azide-alkyne coupling reaction. 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 considered an intriguing potential mechanism recently posited in the literature. Our results dispute that proposed mechanism, and we have identified a possible alternative route that is consistent with a number of reported experimental results. We have further explored the generality of this mechanism for cases involving substituted alkyne substrates. This presentation will describe our most recent results and plans for future directions.<br/>

Computational exploration of copper catalyzed azide-alkyne coupling reactions

253rd National Meeting (2017)

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