Frustrated Lewis pairs have been found to activate hydrogen and subsequently catalytically reduce imines under ambient conditions.  We have undertaken the task of identifying the reaction pathway for this process, and calculated reaction energy profile in gas phase, continuum solvent and in explicit solvent using DFT-QM/MM level of theory. We explore the reaction of H2 activation by the intramolecular Me2N-C6H4-BCl2 FLP, and subsequent hydrogrnation of imines.  By exploring the reactive mechanisam and the characteristics of the intermediate structures along the reaction path, we aim to extract design principles for designing efficient molecular catalysts for interconversion of energy.

Computational studies of catalytic hydrogenation with intramolecular frustrated Lewis pairs

248th National Meeting (2014)

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