DFT Studies on Ethane Activation by Gas-Phase PtX~+ (X = F, Cl and Br)

摘要

The mechanism of C-H bond activation of C2H6 catalyzed by platinum halide cations [PtX~+ (X = F, Cl and Br)l has been carried out at the DFT (B3LYP) level based on the RFCP + 6-311+G(d,p). Both high-spin and low-spin potential energy surfaces are characterized. For PtCl~+/C2H6 and PtBr~+/C2H6 system, the crossing point between the different potential-energy surfaces is required. For PtF~+/C2H6 couple. the whole reaction proceeds on the ground-states potential energy surfaces with a spin-allowed manner. Our calculations indicate that the reactions take place more easily along the low-spin potential energy surface. For PtF~+ and PtCl~+ with ethane, the main product is HF + HPt(C2H4)~+ and HCl + HPt(C2H4)~+, respectively. While for the PtBr~+/C2H6 system, the final product is a mixture of HBr + HPt(C2H4)~+and H~(2+)BrPt(C2H4)~+.