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- W2005491208 abstract "Density functional and ab initio calculations at CBS-QB3 levels of theory were employed with a series of isodesmic reactions to determine the thermochemistry of the 2-oxopropyl or acetonyl radical (CH3COC•H2). In turn, this was used to determine formation enthalpies of 2-oxoethyl or formylmethyl (C•H2CHO), 2-oxobutyl (C•H2COC2H5), 1-methyl-2-oxopropyl or methylacetonyl (C•H(CH3)COCH3), 1-methyl-2-oxobutyl (C•H(CH3)COC2H5), and 3-oxopentyl (C•H2CH2COC2H5). Our computed standard enthalpy of formation of −34.9 ± 1.9 kJ mol-1 and a resonance stabilization energy of ∼22 kJ mol-1 for acetonyl are in good agreement with recent re-determinations, which have indicated a substantial lowering in the long-established value for Δ (298.15 K). A bond dissociation energy of 401 kJ mol-1 is suggested for the C−H bond in acetone with consistent values for the others. The calculations support the enthalpy of formation of acetaldehyde obtained from combustion experiments of −166.1 kJ mol-1 rather than the figure of −170.7 kJ mol-1 extracted from enthalpies of reduction and, in addition, serve to reduce the uncertainty in Δ of the 2-oxoethyl radical to +13 ± 2 kJ mol-1." @default.
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- W2005491208 date "2006-11-24" @default.
- W2005491208 modified "2023-10-03" @default.
- W2005491208 title "Thermochemistry of Acetonyl and Related Radicals" @default.
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- W2005491208 doi "https://doi.org/10.1021/jp065003y" @default.
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