Transition-metal boryl complexes play an important role as reactive intermediates in catalytic borylation processes and have enjoyed tremendous exploration. Over the years, it has been well-established that a boryl ligand possesses strong nucleophilicity in copper(I)-boryl complexes. Thus, the role played by boron’s “empty” p orbital has often been overlooked and the d-electrons’ effect from metal is even seldom mentioned, despite they in theory should also have influence on the reactivity of a metal-boryl complex. In this work, the reactivity of metal-boryl complexes have been systematically studied with the aid of DFT calculations. We have revealed that when the metal is more electronegative, the nucleophilic feature of boryl is diminished and will no longer be active. While when the boryl is not substituted with p-donating groups, the “empty” p orbital of boron will be active and can serve as the electrophilic site. In addition, when the metal centre changes from the relatively inert d10 to d8, the d electrons can also play the role of a nucleophile. With a much more comprehensive understanding of metal-boryl complexes, this work may also benefit the future catalysis design related to transition-metal catalyzed borylation reactions.

Beyond the Nucleophilic Role of Metal-Boryl Complexes

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