The FLP-mediated heterolytic cleavage of dihydrogen and its transfer to unsaturated compounds have been intensively investigated in the past few years. Although the mechanism of these processes is still not fully understood, computational studies provided useful information on possible mechanistic scenarios. The reactivity of intermolecular FLPs towards H2 can be explained in terms of reactive intermediates formed via the preassociation of FLP components, Synergistic electron transfer processes with the involvement of both Lewis centers and the H2 molecule acting as a bridge have been identified to play a key role in these reactions, but alternative mechanistic views have also been proposed. The elusive nature of these reactive species has been uncovered in our recent molecular dynamics simulation studies. In the present contribution, we wish to give a critical overview of available reactivity models, and discuss some new mechanistic aspects of H2 activation as revealed from our recent theoretical studies.

FLP-mediated H<sub>2</sub> activation: Insights from computational studies

245th National Meeting (2013)

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FLP-mediated H2 activation: Insights from computational studies

FLP-mediated H₂ activation: Insights from computational studies