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Vol. 27 No. 9 (2015): Vol 27 Issue 9

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

https://doi.org/10.14233/ajchem.2015.19043
Xi-Long Ma
Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-Related Polymer Materials, Ministry of Education, Northwest Normal University, Lanzhou 730070, Gansu Province, P.R. China
Jun Ma
Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-Related Polymer Materials, Ministry of Education, Northwest Normal University, Lanzhou 730070, Gansu Province, P.R. China
Kai-Li Zhu
Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-Related Polymer Materials, Ministry of Education, Northwest Normal University, Lanzhou 730070, Gansu Province, P.R. China
Zhi-Yuan Geng
Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-Related Polymer Materials, Ministry of Education, Northwest Normal University, Lanzhou 730070, Gansu Province, P.R. China

Corresponding Author(s) : Zhi-Yuan Geng

zhiyuangeng@126.com

Asian Journal of Chemistry, Vol. 27 No. 9 (2015): Vol 27 Issue 9

Abstract

The mechanism of C-H bond activation of C2H6 catalyzed by platinum halide cations [PtX+ (X = F, Cl and Br)] has been carried out at the DFT (B3LYP) level based on the RECP + 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 H2+BrPt(C2H4)+.

Keywords

Mechanism DFT Gas phase C-H bond of C2H6 activation Crossing point
Ma, X.-L., Ma, J., Zhu, K.-L., & Geng, Z.-Y. (2015). DFT Studies on Ethane Activation by Gas-Phase PtX+ (X = F, Cl and Br). Asian Journal of Chemistry, 27(9), 3431–3439. https://doi.org/10.14233/ajchem.2015.19043
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