Rate coefficients and equilibrium constant for the CH2CHO + O2 reaction system

The Journal of Physical Chemistry. a
Eric DelbosBela Viskolcz

Abstract

The kinetics of the CH2CHO + O2 reaction was experimentally studied in two quasi-static reactors and a discharge flow-reactor at temperatures ranging from 298 to 660 K and pressures between 1 mbar and 46 bar with helium as the bath gas. The CH2CHO radicals were produced by the laser-flash photolysis of ethyl vinyl ether at 193 nm and by the reaction F + CH3CHO, respectively. Laser-induced fluorescence excited at 337 or 347.4 nm was used to monitor the CH2CHO concentration. The reaction proceeded via reversible complex formation with subsequent isomerization and fast decomposition: CH2CHO + O2 <= => O2CH2CHO --> HO2CH2CO --> products. The rate coefficients for the first and second steps were determined (k1, k-1, k2) and analyzed by a master equation with specific rate coefficients from the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. Molecular and transition-state parameters were obtained from quantum chemical calculations. A third-law analysis led to the following thermodynamic parameters for the first step: Delta(R)S degrees 300K(1) = -144 J K(-1) mol(-1) (1 bar) and Delta(R)H degrees 300K(1) = (-101 +/- 4) kJ mol(-1). From the falloff analysis, the following temperature dependencies for the low- and high-pressure limiting rat...Continue Reading

References

Jul 13, 2006·The Journal of Physical Chemistry. a·Keith T KuwataLukas C Valin

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Citations

Sep 11, 2007·The Journal of Chemical Physics·Doran I G BennettHans-Joachim Werner
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Neil U M HowesT Varga
Jun 5, 2012·Chemical Society Reviews·Luc Vereecken, Joseph S Francisco
Nov 29, 2008·Physical Chemistry Chemical Physics : PCCP·Ahmed M El-NahasHenry J Curran
May 17, 2018·The Journal of Chemical Physics·Jared D WeidmanHenry F Schaefer
Nov 20, 2020·Physical Chemistry Chemical Physics : PCCP·Michael F VanscoMarsha I Lester
Mar 19, 2008·The Journal of Physical Chemistry. a·Andrea MaranzanaJohn R Barker
Mar 19, 2008·The Journal of Physical Chemistry. a·Andrea MaranzanaGlauco Tonachini
Aug 5, 2021·The Journal of Physical Chemistry. a·Victoria P BarberJesse H Kroll
Jun 15, 2012·The Journal of Physical Chemistry. a·Oliver Welz, Matthias Olzmann
Jul 3, 2013·The Journal of Physical Chemistry. a·Oliver WelzCraig A Taatjes
Apr 8, 2020·The Journal of Physical Chemistry. a·Michael F VanscoMarsha I Lester

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