Chemical activation analysis of the reaction of C2H5 with O2

Document Type

Conference Proceeding

Publication Date

1-1-1990

Abstract

The addition reactions of ethyl radical with molecular oxygen to form the energized adduct C2H5O2* and the reactions of the adduct to varied products have been analyzed by using the bimolecular version of the quantum Rice-Ramsperger-Kassel (QRRK) theory for temperatures from 200 to 1800 K and pressures between 0.001 and 10 atm in helium and nitrogen bath gases. The calculations satisfactorily explain the observed low-pressure (0.5-13 Torr) rate constants of Slagle et al. for loss of ethyl and production of ethylene over their temperature range (300-900 K) in addition to the room-temperature data for C2H4 production of Kaiser et al. over a pressure range of 1-6000 Torr. We present a complete description of the complex pressure and temperature dependence of the reaction system in the analysis; the adduct undergoes a H atom shift through a cyclic (five-member ring) intermediate to an alkyl-hydroperoxy radical which then undergoes β scission to products. There is no need to invoke a direct hydrogen-transfer pathway to explain the observed data. Apparent rate constants are presented for stabilization and reaction to C2H4 + HO2 over the above temperature and pressure ranges; in addition, rate constants for the C2H5O + O and CH3CHO + OH reaction channels are given. © 1990 American Chemical Society.

Identifier

0001663986 (Scopus)

Publication Title

Journal of Physical Chemistry

External Full Text Location

https://doi.org/10.1021/j100371a021

ISSN

00223654

First Page

3313

Last Page

3317

Issue

8

Volume

94

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