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  • Title: Radical-molecule reaction C(3P) + C3H6: mechanistic study.
    Author: Li Y, Liu HL, Huang XR, Sun YB, Li Z, Sun CC.
    Journal: J Phys Chem A; 2009 Oct 01; 113(39):10577-87. PubMed ID: 19731902.
    Abstract:
    The complex triplet potential energy surface for the reaction of ground-state atomic carbon C(3P) with propylene C3H6 is explored at the B3LYP/6-311G(d,p), QCISD/6-311G(d,p), and G3B3 (single-point) levels. Various possible reaction pathways are probed. It is shown that the reaction is initiated by the addition of C(3P) to the C=C bond of C3H6 to generate barrierlessly the three-membered ring isomer 1 CH3-cCHCCH2, followed by the ring-opening process to form 2a trans-CH3CHCCH2, which can easily interconvert to 2b cis-CH3CHCCH2. Starting from 2 (2a, 2b), the most feasible pathway is the internal C-H bond rupture of 2a leading to P4(2CH3CCCH2 + 2H), terminal C-H bond cleavage of 2 (2a,2b) to form P5(2CH3CHCCH + 2H), or direct C-C bond fission of 2b to form P7(2CH2CCH + 2CH3), all of which may have comparable contributions to the title reaction. Much less competitively, 2a takes a 1,2-H-shift to form 5a trans-cis-CH3CHCHCH, followed by a C-C bond rupture leading to P6(1C2H2 + 3CH3CH). Because the intermediates and transition states involved in the feasible pathways all lie below the reactant, the title reaction is expected to be rapid, which is consistent with the measured large rate constant. The present article may provide some useful information for future experimental investigation of the title reaction.
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