Thermochemical and kinetic analysis of the acetyl radical (CH3C.O) + O2 reaction system

Document Type

Article

Publication Date

8-8-2002

Abstract

Thermochemistry and kinetics of the reaction between acetyl radical and molecular oxygen were analyzed using density functional and ab initio calculations. Enthalpies of formation were obtained by isodesmic reaction analysis and entropies and heat capacities were determined from geometric parameters and vibrational frequencies. Rate constants were estimated using quantum Rice-Ramsperger-Kassel analysis nad master equation for falloff and a mechanism for pyrolysis and oxidation of the radical was constructed. Related oxygen bonds in acetyl hydroperoxide were found to be stronger than corresponding bonds in alkyl hydroperoxide.

Identifier

0037043558 (Scopus)

Publication Title

Journal of Physical Chemistry A

External Full Text Location

https://doi.org/10.1021/jp014443g

ISSN

10895639

First Page

7155

Last Page

7170

Issue

31

Volume

106

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