Mechanism of chromyl chloride epoxidation.
Modern electronic structure methods including complete active space perturbation theory to second order (CASPT2), and a range of density functional (DFT) methods are used to characterize the intermediates and transition states associated with ethylene epoxidation by chromyl chloride. A novel zwitterionic direct addition pathway is characterized which, when coupled with a dinuclear complex, exothermically produces epoxide through a pathway with a small kinetic barrier.
Rappe
Anthony K
AK
Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, USA. anthony.rappe@colostate.edu
Li
Shuzhou
S