Our previous computations identified ortho-phenylene bridged Lewis acid/base pairs as promising candidates for dihydrogen activation. Indeed, aminoboranes TMP-C6H4-B(C6F5)2 and Me2N-C6H4-B(C6F5)2 synthesized by Repo and co-workers were shown to split H2 at mild conditions.  The latter compound can serve as a precatalyst in catalytic hydrogenation of unactivated alkynes as demonstrated by the same group. The formation of the aminohydroborane catalyst (Me2N-C6H4-BH(C6F5)) and the envisioned catalytic cycle has been examined computationally. The mechanistic insight obtained from the theoretical analysis as well as the results of follow-up computational studies on related systems will be discussed in the present contribution.

Computational studies on the reactivity of <i>ortho</i>-phenylene linked aminoboranes

248th National Meeting (2014)

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Computational studies on the reactivity of ortho-phenylene linked aminoboranes