A theoretical study of C-C bond activation of C2H4 in gas phase

The gas-phase reaction of activation of C-C bond of C2H4 by VO2+ (1A1/3A′) has been investigated using density functional theory at the B3LYP/6-311++G(3df,3pd)//6-311G(2d,p) level. The calculation results show that the reaction experiences rearranging process. This is a typical case of TSR (two-state reactivity) for which a crossing point is located. In addition, the orbital interaction analysis of C-C double bond activation is carried out by fragment molecular orbital method. The results indicate that the orbital interaction mode of the C-C bond activation by the “early” transition metal oxide ion VO2+ is characteristic, as is compared with the DCD model and the CrO2+ + C2H4 system.