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• W1579327726 startingPage "6566" @default.
• W1579327726 abstract "This paper reports the first quantitative ab initio prediction of the disproportionation/combination ratio of alkyl+alkyl reactions using CH3+C2H5 as an example. The reaction has been investigated by the modified Gaussian-2 method with variational transition state or Rice–Ramsperger–Kassel–Marcus calculations for several channels producing (1) CH4+CH2CH2, (2) C3H8, (3) CH4+CH3CH, (4) H2+CH3CHCH2, (5) H2+CH3CCH3, and (6) C2H6+CH2 by H-abstraction and association/decomposition mechanisms through singlet and triplet potential energy paths. Significantly, the disproportionation reaction (1) producing CH4+C2H4 was found to occur primarily by the lowest energy path via a loose hydrogen-bonding singlet molecular complex, H3C⋅⋅HC2H4, with a 3.5 kcal/mol binding energy and a small decomposition barrier (1.9 kcal/mol), instead of a direct H-abstraction process. Bimolecular reaction rate constants for the formation of the above products have been calculated in the temperature range 300–3000 K. At 1 atm, formation of C3H8 is dominant below 1200 K. Over 1200 K, the disproportionation reaction becomes competitive. The sum of products (3)–(6) accounts for less than 0.3% below 1500 K and it reaches around 1%–4% above 2000 K. The predicted rate constant for the disproportionation reaction with multiple reflections above the complex well, k1=5.04×T0.41 exp(429/T) at 200–600 K and k1=1.96×10−20 T2.45 exp(1470/T) cm3 molecule−1 s−1 at 600–3000 K, agrees closely with experimental values. Similarly, the predicted high-pressure rate constants for the combination reaction forming C3H8 and its reverse dissociation reaction in the temperature range 300–3000 K, k2∞=2.41×10−10 T−0.34 exp(259/T) cm3 molecule−1 s−1 and k−2∞=8.89×1022 T−1.67exp(−46 037/T) s−1, respectively, are also in good agreement with available experimental data." @default.
• W1579327726 created "2016-06-24" @default.
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• W1579327726 date "2004-03-25" @default.
• W1579327726 modified "2023-10-17" @default.
• W1579327726 title "<i>Ab initio</i> studies of alkyl radical reactions: Combination and disproportionation reactions of CH3 with C2H5, and the decomposition of chemically activated C3H8" @default.
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• W1579327726 doi "https://doi.org/10.1063/1.1665370" @default.
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