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Title: Characterization of the 2-methylvinoxy radical + O 2 reaction: A focal point analysis and composite multireference study

Abstract

Vinoxy radicals are involved in numerous atmospheric and combustion mechanisms. High-level theoretical methods have recently shed new light on the reaction of the unsubstituted vinoxy radical with O 2. The reactions of 1-methylvinoxy radical and 2-methylvinoxy radical with molecular oxygen have experimental high pressure limiting rate constants, k , 5–7 times higher than that of the vinoxy plus O 2 reaction. In this work, high-level ab initio quantum chemical computations are applied to the 2-methylvinoxy radical plus O 2 system, namely, the formation and isomerization of the 1-oxo-2-propylperoxy radical, the immediate product of O 2 addition to the 2-methylvinoxy radical. Multireference methods were applied to the entrance channel. No barrier to O 2 addition could be located, and more sophisticated treatment of dynamic electron correlation shows that the principal difference between O 2 addition to the vinoxy and 2-methylvinoxy radicals is a larger steric factor for 2-methylvinoxy + O 2. This is attributed to the favorable interaction between the incoming O 2 molecule and the methyl group of the 2-methylvinoxy radical. Via the focal point approach, energetics for this reaction were determined, in most cases, to chemical accuracy. The coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] correlation energy and Hartree–Fockmore » energies were independently extrapolated to the complete basis set limit. A correction for the effect of higher excitations was computed at the CCSDT(Q)/6-31G level. Corrections for the frozen-core approximation, the Born–Oppenheimer approximation, the nonrelativistic approximation, and the zero-point vibrational energy were included. From the 1-oxo-2-propylperoxy radical, dissociation to reactants is competitive with the lowest energy isomerization pathway. The lowest energy isomerization pathway ultimately forms acetaldehyde, CO, and ·OH as the final products.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of Georgia, Athens, GA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Univ. of Georgia, Athens, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1577610
Alternate Identifier(s):
OSTI ID: 1567861
Grant/Contract Number:  
AC02-05CH11231; SC0018412
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Davis, Matthew M., Weidman, Jared D., Abbott, Adam S., Douberly, Gary E., Turney, Justin M., and Schaefer, Henry F. Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study. United States: N. p., 2019. Web. doi:10.1063/1.5113800.
Davis, Matthew M., Weidman, Jared D., Abbott, Adam S., Douberly, Gary E., Turney, Justin M., & Schaefer, Henry F. Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study. United States. doi:10.1063/1.5113800.
Davis, Matthew M., Weidman, Jared D., Abbott, Adam S., Douberly, Gary E., Turney, Justin M., and Schaefer, Henry F. Tue . "Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study". United States. doi:10.1063/1.5113800.
@article{osti_1577610,
title = {Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study},
author = {Davis, Matthew M. and Weidman, Jared D. and Abbott, Adam S. and Douberly, Gary E. and Turney, Justin M. and Schaefer, Henry F.},
abstractNote = {Vinoxy radicals are involved in numerous atmospheric and combustion mechanisms. High-level theoretical methods have recently shed new light on the reaction of the unsubstituted vinoxy radical with O2. The reactions of 1-methylvinoxy radical and 2-methylvinoxy radical with molecular oxygen have experimental high pressure limiting rate constants, k∞, 5–7 times higher than that of the vinoxy plus O2 reaction. In this work, high-level ab initio quantum chemical computations are applied to the 2-methylvinoxy radical plus O2 system, namely, the formation and isomerization of the 1-oxo-2-propylperoxy radical, the immediate product of O2 addition to the 2-methylvinoxy radical. Multireference methods were applied to the entrance channel. No barrier to O2 addition could be located, and more sophisticated treatment of dynamic electron correlation shows that the principal difference between O2 addition to the vinoxy and 2-methylvinoxy radicals is a larger steric factor for 2-methylvinoxy + O2. This is attributed to the favorable interaction between the incoming O2 molecule and the methyl group of the 2-methylvinoxy radical. Via the focal point approach, energetics for this reaction were determined, in most cases, to chemical accuracy. The coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] correlation energy and Hartree–Fock energies were independently extrapolated to the complete basis set limit. A correction for the effect of higher excitations was computed at the CCSDT(Q)/6-31G level. Corrections for the frozen-core approximation, the Born–Oppenheimer approximation, the nonrelativistic approximation, and the zero-point vibrational energy were included. From the 1-oxo-2-propylperoxy radical, dissociation to reactants is competitive with the lowest energy isomerization pathway. The lowest energy isomerization pathway ultimately forms acetaldehyde, CO, and ·OH as the final products.},
doi = {10.1063/1.5113800},
journal = {Journal of Chemical Physics},
number = 12,
volume = 151,
place = {United States},
year = {2019},
month = {9}
}

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