Revealing the Structure and Reactivity of the Active Species in the FeCl2-TBHP System: Case Study on Alkene Oxidation

Article abstract of DOI:10.1021/acs.organomet.8b00184

A mechanism involving a quintet ferryl [Fe^IV=O] species has been disclosed for the oxidation of alkene under the FeCl₂-TBHP system. Both theoretical and experimental results suggested that the quintet ferryl species [Fe^IV=O] was produced by the reaction of FeCl₂ with TBHP. A Mulliken atomic spin density distribution on [Fe^IV=O] showed that the O site has strong radical character and could easily react with alkene to form a carbon radical intermediate. This radical could be further oxidized by TBHP to lead to the C=C bond cleavage of alkene.