Key points are not available for this paper at this time.
QM/MM provides a new twist: In olefin metathesis with first-generation Ru catalyst 1, the rotation of the phosphane ligand with threefold symmetry is the rate-determining step. Second-generation catalyst 2 is more active: the rotation step is not required as the carbene ligand has twofold symmetry. Combined QM/MM calculations confirm the results of earlier experimental investigations. Supporting information for this article is available on the WWW under http: //www. wiley-vch. de/contents/jc₂002/2002/z19321ₛ. pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
Adlhart et al. (Mon,) studied this question.