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Communication
The Steric Nature of the Bite Angle
Article first published online: 21 MAY 2009
DOI: 10.1002/chem.200900367
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
van Zeist, W.-J., Visser, R. and Bickelhaupt, F. (2009), The Steric Nature of the Bite Angle. Chemistry - A European Journal, 15: 6112–6115. doi: 10.1002/chem.200900367
Publication History
- Issue published online: 5 JUN 2009
- Article first published online: 21 MAY 2009
- Manuscript Received: 10 FEB 2009
Funded by
- National Research School Combination-Catalysis
- Netherlands Organization for Scientific Research
Keywords:
- activation-strain model;
- bite angle;
- density functional calculations;
- homogeneous catalysis;
- oxidative addition
Graphical 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).
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).