Steric Attraction and Steric Repulsion: The Effect of Bulky Ligands Previously appeared as Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation
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Steric nature of the bite angle. A closer and a broader look.
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 c...
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تاریخ انتشار 2016