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- W2321364666 abstract "The unimolecular decomposition processes of ethylene glycol have been investigated with the QCISD(T) method with geometries optimized at the B3LYP/6-311++G(d,p) level. Among the decomposition channels identified, the H2O-elimination channels have the lowest barriers, and the C–C bond dissociation is the lowest-energy dissociation channel among the barrierless reactions (the direct bond cleavage reactions). The temperature and pressure dependent rate constant calculations show that the H2O-elimination reactions are predominant at low temperature, whereas at high temperature, the direct C–C bond dissociation reaction is dominant. At 1 atm, in the temperature range 500–2000 K, the calculated rate constant is expressed to be 7.63 × 1047T–10.38 exp(−42262/T) for the channel CH2OHCH2OH → CH2CHOH + H2O, and 2.48 × 1051T–11.58 exp(−43593/T) for the channel CH2OHCH2OH → CH3CHO + H2O, whereas for the direct bond dissociation reaction CH2OHCH2OH → CH2OH + CH2OH the rate constant expression is 1.04 × 1071T–16.16 exp(−52414/T)." @default.
- W2321364666 created "2016-06-24" @default.
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- W2321364666 date "2011-12-23" @default.
- W2321364666 modified "2023-10-16" @default.
- W2321364666 title "Theoretical Studies on the Unimolecular Decomposition of Ethylene Glycol" @default.
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- W2321364666 doi "https://doi.org/10.1021/jp207978n" @default.
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