The Steric Nature of the Bite Angle

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

Research output: Contribution to JournalArticleAcademicpeer-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 languageEnglish
Pages (from-to)6112-6115
Number of pages4
JournalChemistry: A European Journal
Volume15
Issue number25
DOIs
Publication statusPublished - 15 Jun 2009

Keywords

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

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