Steric Nature of the Bite Angle. A Closer and a Broader Look

W.-J. van Zeist, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The bite angle (ligand-metal-ligand angle) is known to greatly influence the activity of catalytically active transition-metal complexes towards bond activation. Here, we have computationally explored how and why the bite angle has such effects in a wide range of prototypical C-X bonds and palladium complexes, using relativistic density functional theory at ZORA-BLYP/TZ2P. Our model reactions cover the substrates H
Original languageEnglish
Pages (from-to)3028-3038
JournalDalton Transactions
Volume40
DOIs
Publication statusPublished - 2011

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