Abstract
The selectivity of transition-metal-catalyzed alkyl cross-coupling is significantly affected by agostic interactions. We report a systematic computational study of how ligand trans influence affects the strength of β-agostic interactions in Ni(II)–ethyl complexes selected to model cross-coupling intermediates. The roles of π back-donation and in-plane π coupling are highlighted. Calculations with carbene ligands illustrate the relevance of these ideas for ligand design.
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