Hydroamination, the process by which an N�H bond is added across an unsaturated bond, is an atom-economical route to create alkylamines. The high energetic barrier that results from combining the electron-rich amine and unsaturated bond can be overcome using catalysts. The mechanism of a Rh-based CCC N-heterocyclic pincer catalyst has been studied using density functional theory calculations. Results indicate that the C�N bond-forming step occurs by having the alkene bind to the catalyst, followed by ring closure and proton transfer.

Computational study of catalytic intramolecular hydroamination by a CCC-NHC Rh pincer complex

244th National Meeting (2012)

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