Goldsmith, B.R.; Hwang, T.; Seritan, S.; Peters, B.; Scott, S.L.
J. Am. Chem. Soc., 2015, 137(30), 9604-9616
Methyltrioxorhenium (MTO) is an industrial catalyst for the production of epoxides. It is particularly important because it can use hydrogen peroxide as a starting material, which has a small environmental impact compared to other industrial reagents. The oxidation of MTO by hydrogen peroxide generates water, which is not explicitly used but drastically changes the catalytic rate of MTO. This paper is a joint experimental-theoretical study looking at the effect of water on the MTO epoxidation catalytic reaction.
I ran density functional theory (DFT) single point calculations and transition state theory to estimate the reaction rates for the epoxidation of cyclohexene via MTO in the presence of water and acetonitrile.