The Steric Nature of the Bite Angle

Willem-Jan van Zeist; Ruud Visser; F. Matthias Bickelhaupt

doi:10.1002/chem.200900367

The Steric Nature of the Bite Angle

Willem-Jan van Zeist, Ruud Visser, F. Matthias Bickelhaupt

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Twisted! We show, based on DFT analyses, that the well-known dependence of a catalyst's activity in bond activation on the ligand–metal–ligand angle, or bite angle, has a primarily steric origin, not an electronic one. Thus, by bending or twisting the catalyst a priori, one avoids unfavorable nonbonded interactions with the substrate (see figure).

Original language	English
Pages (from-to)	6112-6115
Number of pages	4
Journal	Chemistry: A European Journal
Volume	15
Issue number	25
DOIs	https://doi.org/10.1002/chem.200900367
Publication status	Published - 15 Jun 2009

Keywords

activation-strain model
bite angle
density functional calculations
homogeneous catalysis
oxidative addition

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10.1002/chem.200900367

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title = "The Steric Nature of the Bite Angle",

abstract = "Twisted! We show, based on DFT analyses, that the well-known dependence of a catalyst's activity in bond activation on the ligand–metal–ligand angle, or bite angle, has a primarily steric origin, not an electronic one. Thus, by bending or twisting the catalyst a priori, one avoids unfavorable nonbonded interactions with the substrate (see figure).",

keywords = "activation-strain model, bite angle, density functional calculations, homogeneous catalysis, oxidative addition",

author = "{van Zeist}, Willem-Jan and Ruud Visser and Bickelhaupt, {F. Matthias}",

year = "2009",

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AU - van Zeist, Willem-Jan

AU - Visser, Ruud

AU - Bickelhaupt, F. Matthias

PY - 2009/6/15

Y1 - 2009/6/15

N2 - Twisted! We show, based on DFT analyses, that the well-known dependence of a catalyst's activity in bond activation on the ligand–metal–ligand angle, or bite angle, has a primarily steric origin, not an electronic one. Thus, by bending or twisting the catalyst a priori, one avoids unfavorable nonbonded interactions with the substrate (see figure).

AB - Twisted! We show, based on DFT analyses, that the well-known dependence of a catalyst's activity in bond activation on the ligand–metal–ligand angle, or bite angle, has a primarily steric origin, not an electronic one. Thus, by bending or twisting the catalyst a priori, one avoids unfavorable nonbonded interactions with the substrate (see figure).

KW - activation-strain model

KW - bite angle

KW - density functional calculations

KW - homogeneous catalysis

KW - oxidative addition

U2 - 10.1002/chem.200900367

DO - 10.1002/chem.200900367

M3 - Article

SN - 0947-6539

VL - 15

SP - 6112

EP - 6115

JO - Chemistry: A European Journal

JF - Chemistry: A European Journal

IS - 25

ER -

The Steric Nature of the Bite Angle

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Keywords

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