Relevance of cis- and trans-dichlorideRu intermediates in Grubbs-IIolefinmetathesis catalysis (H2IMesCl2RuCHR)

Abstract

Using density functional theory with the B3LYP and M06 functionals, we show conclusively that the (H₂IMes)(Cl)₂Ru olefin metathesis mechanism is bottom-bound with the chlorides remaining trans throughout the reaction, thus attempts to effect diastereo- and enantioselectivity should focus on manipulations that maintain the trans-dichloro Ru geometry.