Journal
ORGANOMETALLICS
Volume 33, Issue 1, Pages 84-93Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om400731j
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- Texas Christian University
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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 beta-agostic interactions in Ni(II)-ethyl complexes selected to model cross-coupling intermediates. The roles of pi back-donation and in-plane pi coupling are highlighted. Calculations with carbene ligands illustrate the relevance of these ideas for ligand design.
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