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• W2022751488 startingPage "9918" @default.
• W2022751488 abstract "An ab initio study was performed of the reactions of formyl and isoformyl cations with singlet methylene 1[:CH2], which plays an important role in the ionic mechanisms for the formation of soot in flames. The corresponding potential energy surface (PES) was studied at the MP2/6-311++G(d,p) level of theory, and single-point calculations on the MP2 geometries were carried out at the CCSD(T)/6-311++G(d,p) and MP2/6-311++G(3df,3pd) levels. According to our results, the interaction of 1[:CH2] with both HCO+ and COH+ cations directly leads to two C2H3O+ cyclic intermediates, about 83 and 22 kcal/mol, respectively, more stable than methylene and the formyl cation. A linear CH2COH+ structure may also be formed from the interaction between 1[:CH2] and COH+ fragments that is 133 kcal/mol more stable than the reactants. Different transition structures for the 1,2-H or 1,2-CH3+ shift and/or ring-opening of these intermediates were located, thus allowing us to predict that open-chain structures such as CH3CO+ and CH3+···OC (∼138 and 85 kcal/mol more stable than reactants, respectively) may dissociate into the CO + CH3+ products. Proton-transfer mechanisms are also possible for this process through hydrogen-bonded CH2−H···CO and CH2−H···OC complexes characterized as minima on the PES. The transition structures for the H-shift corresponding to the isomerization of the CHO+ moiety from formyl into isoformyl are considerably stabilized by the attachment of 1[:CH2] to the π CO bond compared with the transition structures for the uncatalyzed process HCO+ → COH+." @default.
• W2022751488 created "2016-06-24" @default.
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• W2022751488 date "1998-11-01" @default.
• W2022751488 modified "2023-10-16" @default.
• W2022751488 title "Theoretical Study of the Reaction ¹[:CH₂] + CHO⁺ → CH₃⁺ + CO" @default.
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• W2022751488 doi "https://doi.org/10.1021/jp982482v" @default.
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