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Article Dans Une Revue International Journal of Chemical Kinetics Année : 2003

Anharmonic thermochemistry of cyclopentadiene derivatives

Résumé

This paper focuses on the thermochemistry of some derivatives of cyclopenta-1,3-diene, namely, 5-methylcyclopenta-1,3-diene, 5-ethylcyclopenta-1,3-diene, 5-formylcyclopenta-1,3-diene, 5-methylcyclopenta-1,3-diene-1-yl radical, 5-ethylcyclopenta-1,3-diene-1-yl radical, 5-carbonylcyclopenta-1,3-diene radical, 1-formylcyclopenta-2,4-diene-1-yl radical, 5-methylenecyclopenta-1,3-diene radical, 5-ethylidenecyclopenta-1,3-diene radical, and 3,6-dimethylenecyclohexa-1,4-diene. Several different chemistries of these compounds are of interest in combustion modeling. Here, we present gas-phase thermochemical properties for the above cited species, which are, except for 3,6-dimethylenecyclohexa-1,4-diene, previously unknown. These were obtained from corrected (using bond additivity corrections) high-level ab initio quantum chemistry calculations validated with well-known compounds including cyclopentane, cyclopentene, cyclopenta-1,3-diene, and cyclopentadienyl radical. Heat capacities and entropies have been corrected for anharmonic molecular motions, in particular for internal rotations.

Dates et versions

hal-01221194 , version 1 (27-10-2015)

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L. Catoire, Mark T. Swihart, Sandro Gail, Philippe Dagaut. Anharmonic thermochemistry of cyclopentadiene derivatives. International Journal of Chemical Kinetics, 2003, 35 (9), ⟨10.1002/kin.10145⟩. ⟨hal-01221194⟩
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