In search of catalytically active species in the surfactant-mediated biphasic alkene epoxidation with Mimoun-type complexes

[GRAPHICS] A biphasic protocol for the catalytic olefin epoxidation with Mimoun-type complexes [MoO(O-2)(2)(OPR3)] (1) was recently patented by BASF. Density-functional calculations have been carried out to identify potentially active species in addition to the parent complex 1, It has been found that the [mu (2),eta (1):eta (2)-O-2]-bridged dimer [MOO(O-2)(2)(OPR3)](2) is significantly less reactive than the monomer. The calculations show that the parent complex is strongly activated by protons coordinating with the peroxo functionalities.