Kinetics and mechanism for the C6H5 + CH3CHO reaction: A computational and experimental study

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The reaction of C6H5 radicals with CH3CHO may be relevant to soot formation in its incipient stages. This reaction was studied computationally by the hybrid density functional theory calculations and experimentally by the cavity ring-down spectrometry (CRDS)to determine the overall kinetics. The result of the B3LYP/aug-cc-PVTZ//B3LYP/cc-PVDZ calculation indicated that the reaction could take place by many paths, similar to its analogous C6H5 reaction. As in the C6H5 + CH2O reaction, the aldehydic H-abstraction reaction had the lowest reaction barrier, 0.5 kcal/mole (c.f. with that for the CH2O reaction, 0.8 kcal/mole computed at the same level of theory); it should therefore dominate the reaction. Comparing the overall rate constant obtained by CRDS with that of the C6H5 + CH2O reaction using the same method showed that the rate of the CH3CHO reaction was much faster. The difference in the reactivity between the two aldehydes toward C6H5 was similar to that observed for their reactions with the OH radicals. Original is an abstract.

Original languageEnglish
Number of pages1
StatePublished - 2002
Event29th International Symposium on Combustion - Sapporo, Japan
Duration: 21 Jul 200226 Jul 2002


Conference29th International Symposium on Combustion


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