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

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

doi:10.1039/c0dt01550d

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

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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 language	English
Pages (from-to)	3028-3038
Journal	Dalton Transactions
Volume	40
DOIs	https://doi.org/10.1039/c0dt01550d
Publication status	Published - 2011

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title = "Steric Nature of the Bite Angle. A Closer and a Broader Look",

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",

author = "{van Zeist}, W.-J. and F.M. Bickelhaupt",

year = "2011",

doi = "10.1039/c0dt01550d",

language = "English",

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pages = "3028--3038",

journal = "Dalton Transactions",

issn = "1477-9234",

publisher = "Royal Society of Chemistry",

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T1 - Steric Nature of the Bite Angle. A Closer and a Broader Look

AU - van Zeist, W.-J.

AU - Bickelhaupt, F.M.

PY - 2011

Y1 - 2011

N2 - 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

AB - 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

U2 - 10.1039/c0dt01550d

DO - 10.1039/c0dt01550d

M3 - Article

SN - 1477-9234

VL - 40

SP - 3028

EP - 3038

JO - Dalton Transactions

JF - Dalton Transactions

ER -

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

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