Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

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This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.

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9 p.

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Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul June 2, 2009.

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This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.

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9 p.

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Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2009 American Chemical Society.

Abstract: A quantitative understanding of the thermochemistry of cyclohexadiene is beneficial for diverse areas of chemistry. Given the interest in these two species, it is surprising that more detailed thermodynamic data concerning the homolytic C-H bond enthalpies of such entities have not been forthcoming. The authors thus undertook an experimental and computational evaluation of (a) the enthalpy of formation of cyclohexadienyl radical (C₆H₇), (b) the homolytic C-H bond enthalpy of 1,4-cyclohexadiene (C₆H₈), and (c) the enthalpy of the addition of a hydrogen atom to benzene. Using laser photolysis experiments coupled with highly accurate ab initio quantum mechanical techniques, a newly recommended enthalpy of formation for C₆H₇ is determined to be 208.0 ± 3.9 kJ mol⁻¹, leading to a homolytic bond dissociation enthalpy of 321.7 ± 2.9 kJ mol⁻¹, almost 9 kJ mol⁻¹ higher than previously determined enthalpies that used less certain experimental values for the C₆H₇ enthalpy of formation.

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  • Journal of Physical Chemistry A, 2009, Washington D.C.: American Chemical Society, pp. 6955-6963

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 113
  • Issue: 25
  • Page Start: 6955
  • Page End: 6963
  • Peer Reviewed: Yes

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  • June 2, 2009

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  • Oct. 9, 2012, 10:02 a.m.

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  • Jan. 9, 2015, 5:07 p.m.

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Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul. Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation, article, June 2, 2009; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc107802/: accessed December 9, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.