Z-Selectivity in olefin metathesis with chelated Ru catalysts: computational studies of mechanism and selectivity.
The mechanism and origins of Z-selectivity in olefin metathesis with chelated Ru catalysts were explored using density functional theory. The olefin approaches from the "side" position of the chelated Ru catalysts, in contrast to reactions with previous unchelated Ru catalysts that favor the bottom-bound pathway. Steric repulsions between the substituents on the olefin and the N-substituent on the N-heterocyclic carbene ligand lead to highly selective formation of the Z product.
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA.
Peng
P
Liu
Xiufang
X
Xu
Xiaofei
X
Dong
Benjamin K
BK
Keitz
Myles B
MB
Herbert
Robert H
RH
Grubbs
K N
KN
Houk