Theoretical enthalpy of formation of the acetonyl radical

Joaquín Espinosa-García, Antonio Márquez, S. Dóbé

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The standard enthalpy of formation of the acetonyl radical (CH2COCH3) was theoretically estimated using several working chemical reactions, with four variants of theoretical approaches (levels) and four extended basis sets. Our best theoretical enthalpy of formation is ΔfH0 298 (CH2COCH3)=-32±4 kJ mol-1. This computed value corresponds to the bond dissociation energy of DH0 298(H-CH2COCH 3 =403±4 kJ mol-1, and to the resonance stabilization energy (RE0) and the intrinsic stabilization energy (SE0) of 16.5 and 14.2 kJ mol-1, respectively. These energies indicate a greater stabilization of the acetonyl radical than previously thought.

Original languageEnglish
Pages (from-to)350-356
Number of pages7
JournalChemical Physics Letters
Volume373
Issue number3-4
DOIs
Publication statusPublished - May 20 2003

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Enthalpy
Stabilization
enthalpy
stabilization
energy
Chemical reactions
chemical reactions
dissociation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical enthalpy of formation of the acetonyl radical. / Espinosa-García, Joaquín; Márquez, Antonio; Dóbé, S.

In: Chemical Physics Letters, Vol. 373, No. 3-4, 20.05.2003, p. 350-356.

Research output: Contribution to journalArticle

Espinosa-García, Joaquín ; Márquez, Antonio ; Dóbé, S. / Theoretical enthalpy of formation of the acetonyl radical. In: Chemical Physics Letters. 2003 ; Vol. 373, No. 3-4. pp. 350-356.
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