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Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction

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Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction. / Jenkin, Michael E.; Valorso, Richard ; Aumont, Bernard; Rickard, Andrew Robert; Wallington, Timothy J.

In: Atmospheric Chemistry and Physics, Vol. 18, No. 13, acp-18-9329-2018, 04.07.2018, p. 9329–9349.

Research output: Contribution to journalArticlepeer-review

Harvard

Jenkin, ME, Valorso, R, Aumont, B, Rickard, AR & Wallington, TJ 2018, 'Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction', Atmospheric Chemistry and Physics, vol. 18, no. 13, acp-18-9329-2018, pp. 9329–9349. https://doi.org/10.5194/acp-18-9329-2018

APA

Jenkin, M. E., Valorso, R., Aumont, B., Rickard, A. R., & Wallington, T. J. (2018). Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction. Atmospheric Chemistry and Physics, 18(13), 9329–9349. [acp-18-9329-2018]. https://doi.org/10.5194/acp-18-9329-2018

Vancouver

Jenkin ME, Valorso R, Aumont B, Rickard AR, Wallington TJ. Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction. Atmospheric Chemistry and Physics. 2018 Jul 4;18(13):9329–9349. acp-18-9329-2018. https://doi.org/10.5194/acp-18-9329-2018

Author

Jenkin, Michael E. ; Valorso, Richard ; Aumont, Bernard ; Rickard, Andrew Robert ; Wallington, Timothy J. / Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction. In: Atmospheric Chemistry and Physics. 2018 ; Vol. 18, No. 13. pp. 9329–9349.

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@article{41f91fe5a39c4572ae48eab1ee0c55cd,
title = "Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction",
abstract = "Reaction with the hydroxyl (OH) radical is the dominant removal process for volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for the reactions of OH with VOCs are therefore essential parameters for chemical mechanisms used in chemistry transport models, and are required more generally for impact assessments involving estimation of atmospheric lifetimes or oxidation rates for VOCs. A structure–activity relationship (SAR) method is presented for the reactions of OH with aromatic organic compounds, with the reactions of aliphatic organic compounds considered in the preceding companion paper. The SAR is optimized using a preferred set of data including reactions of OH with 67 monocyclic aromatic hydrocarbons and oxygenated organic compounds. In each case, the rate coefficient is defined in terms of a summation of partial rate coefficients for H abstraction or OH addition at each relevant site in the given organic compound, so that the attack distribution is defined. The SAR can therefore guide the representation of the OH reactions in the next generation of explicit detailed chemical mechanisms. Rules governing the representation of the reactions of the product radicals under tropospheric conditions are also summarized, specifically the rapid reaction sequences initiated by their reactions with O2.",
keywords = "Atmospheric chemistry, MECHANISM DEVELOPMENT, structure activity relationships",
author = "Jenkin, {Michael E.} and Richard Valorso and Bernard Aumont and Rickard, {Andrew Robert} and Wallington, {Timothy J.}",
note = "{\textcopyright} Author(s) 2018.",
year = "2018",
month = jul,
day = "4",
doi = "10.5194/acp-18-9329-2018",
language = "English",
volume = "18",
pages = "9329–9349",
journal = "Atmospheric Chemistry and Physics",
issn = "1680-7316",
publisher = "Copernicus Publications",
number = "13",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction

AU - Jenkin, Michael E.

AU - Valorso, Richard

AU - Aumont, Bernard

AU - Rickard, Andrew Robert

AU - Wallington, Timothy J.

N1 - © Author(s) 2018.

PY - 2018/7/4

Y1 - 2018/7/4

N2 - Reaction with the hydroxyl (OH) radical is the dominant removal process for volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for the reactions of OH with VOCs are therefore essential parameters for chemical mechanisms used in chemistry transport models, and are required more generally for impact assessments involving estimation of atmospheric lifetimes or oxidation rates for VOCs. A structure–activity relationship (SAR) method is presented for the reactions of OH with aromatic organic compounds, with the reactions of aliphatic organic compounds considered in the preceding companion paper. The SAR is optimized using a preferred set of data including reactions of OH with 67 monocyclic aromatic hydrocarbons and oxygenated organic compounds. In each case, the rate coefficient is defined in terms of a summation of partial rate coefficients for H abstraction or OH addition at each relevant site in the given organic compound, so that the attack distribution is defined. The SAR can therefore guide the representation of the OH reactions in the next generation of explicit detailed chemical mechanisms. Rules governing the representation of the reactions of the product radicals under tropospheric conditions are also summarized, specifically the rapid reaction sequences initiated by their reactions with O2.

AB - Reaction with the hydroxyl (OH) radical is the dominant removal process for volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for the reactions of OH with VOCs are therefore essential parameters for chemical mechanisms used in chemistry transport models, and are required more generally for impact assessments involving estimation of atmospheric lifetimes or oxidation rates for VOCs. A structure–activity relationship (SAR) method is presented for the reactions of OH with aromatic organic compounds, with the reactions of aliphatic organic compounds considered in the preceding companion paper. The SAR is optimized using a preferred set of data including reactions of OH with 67 monocyclic aromatic hydrocarbons and oxygenated organic compounds. In each case, the rate coefficient is defined in terms of a summation of partial rate coefficients for H abstraction or OH addition at each relevant site in the given organic compound, so that the attack distribution is defined. The SAR can therefore guide the representation of the OH reactions in the next generation of explicit detailed chemical mechanisms. Rules governing the representation of the reactions of the product radicals under tropospheric conditions are also summarized, specifically the rapid reaction sequences initiated by their reactions with O2.

KW - Atmospheric chemistry

KW - MECHANISM DEVELOPMENT

KW - structure activity relationships

UR - https://www.atmos-chem-phys.net/18/9329/2018/

U2 - 10.5194/acp-18-9329-2018

DO - 10.5194/acp-18-9329-2018

M3 - Article

VL - 18

SP - 9329

EP - 9349

JO - Atmospheric Chemistry and Physics

JF - Atmospheric Chemistry and Physics

SN - 1680-7316

IS - 13

M1 - acp-18-9329-2018

ER -