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Int J Mol Sci. 2012;13(7):9278-97. doi: 10.3390/ijms13079278. Epub 2012 Jul 24.

Activation of propane C-H and C-C bonds by gas-phase Pt atom: a theoretical study.

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College of Chemical Engineering, Sichuan University, Chengdu, Sichuan, 610065, China; E-Mails: (F.-M.L.); (T.-Y.J.); (X.-Y.L.).


The reaction mechanism of the gas-phase Pt atom with C(3)H(8) 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 + C(3)H(8) reaction, the major and minor reaction channels lead to PtC(3)H(6) + H(2) and PtCH(2) + C(2)H(6), respectively, whereas the possibility to form products PtC(2)H(4) + CH(4) is so small that it can be neglected. The minimal energy reaction pathway for the formation of PtC(3)H(6) + H(2), 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 ΔE(≠) (int), which is the actual interaction energy between the deformed reactants in the transition state.


BPW91; C-C bond; C-H bond; CCSD(T); Pt atom; propane

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