Tia R1, Adei E.
Inorg Chem. 2009 Dec 7;48(23):11434-43. doi: 10.1021/ic901648y.The mechanistic pathways for the formation of epoxide, 1,2-dichloroethane, 1,2-chlorohydrin, acetaldehyde, and vinyl alcohol precursors in the oxidation of ethylene by chromyl chloride has been studied using hybrid density functional theory at the B3LYP/LACVP* level of theory. The formation of the epoxide precursor (Cl(2)(O)Cr-OC(2)H(4)) was found to take place via initial [2 + 2] addition of ethylene across the Cr=O bonds of CrO(2)Cl(2) to form a chromaoxetane intermediate. Read More