On the electronic character of oxygen-transfer reactionsElectronic supplementary information (ESI) available. Geometries optimized at the B3LYP/II level of the transition states for ethylene epoxidation with DMDO, MCPBA, and [ReO(O2)2(CH3)] and predominant orbital interactions of donation d and backdonation b according to the CDA of the transition states for DMDO and MCPBA. See http://www.rsc.org/suppdata/cc/b0/b006280o/

Abstract

Charge Decomposition Analysis (CDA) applied to transition states of ethylene epoxidation is a quantum-chemical probe for the electronic character of oxygen-transfer reactions.