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Wiley, International Journal of Chemical Kinetics, 9(35), p. 453-463, 2003

DOI: 10.1002/kin.10145

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Anharmonic thermochemistry of cyclopentadiene derivatives

Journal article published in 2003 by Laurent Catoire, Mark T. Swihart, Sandro Gail, Philippe Dagaut ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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. © 2003 Wiley Periodicals, Inc. Int J Chem Kinet 35: 453–463, 2003