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- W1966874967 abstract "Abstract The heats of formation (ΔHf 298) for ketene (1, −52 kJ mol−1), methylketene (2, −68 kJ mol−1), dimethylketene (3, −92 kJ mol−1), and their radical cations 1+ (875 kJ mol−1), 2+ (797 kJ mol−1) and 3+ (726 kJ mol−1) have been determined at high levels of theory including variants of the G2 and CBS procedures. Agreement with experiment is good for the ionization energies of 1, 2 and 3 and for the heats of formations of 1 and 1+ but not for the heats of formation of 2, 3, 2+ and 3+. This disagreement is puzzling and suggests that a re-examination of the experimental estimates would be desirable. The effect of a single methyl substituent on the heat of formation is predicted to be considerably lower for ketene (our best estimate being −16 kJ mol−1) than for ethylene (−31 kJ mol−1), allene (−27 kJ mol−1) or formaldehyde (−54 kJ mol−1)." @default.
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- W1966874967 date "1997-01-01" @default.
- W1966874967 modified "2023-10-10" @default.
- W1966874967 title "Ketene and ketene radical cation: The unusual effect of methyl and dimethyl substitution" @default.
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- W1966874967 doi "https://doi.org/10.1016/s0168-1176(96)04492-8" @default.
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