Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2Ru=CHR).
Using density functional theory with the B3LYP and M06 functionals, we show conclusively that the (H(2)IMes)(Cl)(2)Ru 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.
Benitez
Diego
D
Materials and Process Simulation Center (139-74), California Institute of Technology, Pasadena, California 91125, USA.
Tkatchouk
Ekaterina
E
Goddard
William A
WA