High-level theoretical characterization of the vinoxy radical (• CH2 CHO) + O2 reaction

The Journal of Chemical Physics
Jared D WeidmanHenry F Schaefer

Abstract

Numerous processes in atmospheric and combustion chemistry produce the vinoxy radical (•CH2CHO). To understand the fate of this radical and to provide reliable energies needed for kinetic modeling of such processes, we have examined its reaction with O2 using highly reliable theoretical methods. Utilizing the focal point approach, the energetics of this reaction and subsequent reactions were obtained using coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] extrapolated to the complete basis set limit. These extrapolated energies were appended with several corrections including a treatment of full triples and connected quadruple excitations, i.e., CCSDT(Q). In addition, this study models the initial vinoxy radical + O2 reaction for the first time with multireference methods. We predict a barrier for this reaction of approximately 0.4 kcal mol-1. This result agrees with experimental findings but is in disagreement with previous theoretical studies. The vinoxy radical + O2 reaction produces a 2-oxoethylperoxy radical which can undergo a number of unimolecular reactions. Abstraction of a β-hydrogen (a 1,4-hydrogen shift) and dissociation back to reactants are predicted to be competitive to eac...Continue Reading

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Citations

May 10, 2020·The Journal of Chemical Physics·Peter R FrankeGary E Douberly
Nov 20, 2020·Physical Chemistry Chemical Physics : PCCP·Michael F VanscoMarsha I Lester
Apr 8, 2020·The Journal of Physical Chemistry. a·Michael F VanscoMarsha I Lester
Oct 7, 2021·The Journal of Physical Chemistry. a·Henry F MullHenry F Schaefer

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