Int. J. Mol. Sci. 2012, 13(7), 9278-9297; doi:10.3390/ijms13079278
Article

Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study

1email, 1,* email, 1email, 1email and 2email
Received: 7 May 2012; in revised form: 20 June 2012 / Accepted: 16 July 2012 / Published: 24 July 2012
(This article belongs to the Section Material Sciences and Nanotechnology)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: The reaction mechanism of the gas-phase Pt atom with C3H8 has been systematically investigated on the singlet and triplet potential energy surfaces at CCSD(T)//BPW91/6-311++G(d, p), Lanl2dz level. Pt atom prefers the attack of primary over secondary C-H bonds in propane. For the Pt + C3H8 reaction, the major and minor reaction channels lead to PtC3H6 + H2 and PtCH2 + C2H6, respectively, whereas the possibility to form products PtC2H4 + CH4 is so small that it can be neglected. The minimal energy reaction pathway for the formation of PtC3H6 + H2, involving one spin inversion, prefers to start at the triplet state and afterward proceed along the singlet state. The optimal C-C bond cleavages are assigned to C-H bond activation as the first step, followed by cleavage of a C-C bond. The C-H insertion intermediates are kinetically favored over the C-C insertion intermediates. From C-C to C-H oxidative insertion, the lowering of activation barrier is mainly caused by the more stabilizing transition state interaction ΔEint, which is the actual interaction energy between the deformed reactants in the transition state.
Keywords: Pt atom; propane; C-H bond; C-C bond; CCSD(T); BPW91
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MDPI and ACS Style

Li, F.-M.; Yang, H.-Q.; Ju, T.-Y.; Li, X.-Y.; Hu, C.-W. Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study. Int. J. Mol. Sci. 2012, 13, 9278-9297.

AMA Style

Li F-M, Yang H-Q, Ju T-Y, Li X-Y, Hu C-W. Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study. International Journal of Molecular Sciences. 2012; 13(7):9278-9297.

Chicago/Turabian Style

Li, Fang-Ming; Yang, Hua-Qing; Ju, Ting-Yong; Li, Xiang-Yuan; Hu, Chang-Wei. 2012. "Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study." Int. J. Mol. Sci. 13, no. 7: 9278-9297.

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