Thermochemistry of the Ethyl Radical and the C-H Bond Strength in Ethane

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Article on the thermochemistry of the ethyl radical and the C-H bond strength in ethane.

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4 p.

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Marshall, Paul May 22, 1999.

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Article on the thermochemistry of the ethyl radical and the C-H bond strength in ethane.

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4 p.

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Abstract: CCSD(T) theory has been applied to the ethyl radical using aug-cc-pVDZ, cc-pVTZ, and cc-pVQZ basis sets, and extrapolated to the complete basis set limit. QCISD/6-311G(d,p) results were used to estimate unknown frequencies in C2H5, and zero-point energies were combined with a correction for core electron correlation to find a 0 K bond dissociation enthalpy of 416.0 kJ mol-1 (422.5 kJ mol-1 at 298 K). This corresponds to ΔfH(C2H5) values of 131.5 and 120.5 kJ mol-1 at 0 and 298 K, respectively. Uncertainties of ±2.1 kJ mol-1 are assumed.

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 1999 American Chemical Society.

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  • Journal of Physical Chemistry A, 103(23), American Chemical Society, May 22, 1999, pp. 1-4

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 103
  • Issue: 23
  • Page Start: 4560
  • Page End: 4563
  • Peer Reviewed: Yes

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  • May 22, 1999

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  • Aug. 20, 2015, 9:49 p.m.

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  • Dec. 11, 2023, 10:23 a.m.

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Marshall, Paul. Thermochemistry of the Ethyl Radical and the C-H Bond Strength in Ethane, article, May 22, 1999; [Washington, D.C.]. (https://digital.library.unt.edu/ark:/67531/metadc699823/: accessed April 20, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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