Rational design of catalytic systems depends upon a deep understanding of the fundamental thermodynamic relationships involved in bond rearrangements. Catalytic C–H bond functionalization is particularly sensitive to such relationships, since the landscape of such reactions involves both weakly-coordinating substrates and the rearrangement of strong non-polar bonds. Recent efforts from our laboratory for predicting C-H bond acidification as a function of metal identity, charge, oxidation state, and ligand environment will be reported.

Systematic approaches to studying C-H acidification by transition metals

ACS Spring 2022

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