Preprints
https://doi.org/10.5194/acp-2021-228
https://doi.org/10.5194/acp-2021-228

  22 Apr 2021

22 Apr 2021

Review status: this preprint is currently under review for the journal ACP.

Reactions of NO3 with Aromatic Aldehydes: Gas Phase Kinetics and Insights into the Mechanism of the Reaction

Yangang Ren1, Li Zhou1,a, Abdelwahid Mellouki1,2, Véronique Daële1, Mahmoud Idir1, Steven S. Brown3,4, Branko Ruscic5, Robert S. Paton6, Max R. McGillen1, and Akkihebbal R. Ravishankara1,6,7,8 Yangang Ren et al.
  • 1Institut de Combustion Aérothermique, Réactivité et Environnement, Centre National de la Recherche Scientifique (ICARE-CNRS), Observatoire des Sciences de l’Univers en région Centre (OSUC), CS 50060, 45071 cedex02 Orléans, France
  • 2Environment Research Institute, School of Environmental Science and Engineering, Shandong University, Qingdao 266237, China
  • 3NOAA, Chemical Sciences Laboratory, Boulder, CO USA
  • 4Department of Chemistry, University of Colorado, Boulder, CO USA
  • 5Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA
  • 6Department of Chemistry, Colorado State University, Fort Collins, CO USA
  • 7Department of Atmospheric Science, Colorado State University, Fort Collins, CO USA
  • 8Le Studium Institute for Advanced Studies, Orléans, France
  • apresent address: College of Architecture and Environment, Sichuan University, Chengdu, 610065, China

Abstract. Rate coefficients for the reaction of NO3 radicals with a series of aromatic aldehydes were measured in a 7300 liter simulation chamber at ambient temperature and pressure by relative and absolute methods. The rate coefficients for benzaldehyde (BA), ortho-tolualdehyde (O-TA), meta-tolualdehyde (M-TA), para-tolualdehyde (P-TA), 2,4-dimethyl benzaldehyde (2,4-DMBA), 2,5-dimethyl benzaldehyde (2,5-DMBA) and 3,5-dimethyl benzaldehyde (3,5-DMBA) were: k1 = 2.6 ± 0.3, k2 = 8.8 ± 0.8, k3 = 4.8 ± 0.5, k4 = 4.9 ± 0.5, k5 = 15.1 ± 1.4, k6 = 12.7 ± 1.2 and k7 = 6.2 ± 0.6, respectively, in the units of 10−15 cm3 molecule−1 s−1 at 298 ± 2 K. The rate coefficient k13 for the reaction of the NO3 radical with deuterated benzaldehyde (benzaldehyde-d1) was found to be half that of k1. The end product of the reaction with an excess of NOx was measured to be C6H5C(O)O2NO2. Theoretical calculations of aldehydic bond energies and reaction pathways indicate that NO3 radical reacts with aromatic aldehydes through the abstraction of aldehydic hydrogen atom. The atmospheric implications of the measured rate coefficients are briefly discussed.

Yangang Ren et al.

Status: open (until 17 Jun 2021)

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Yangang Ren et al.

Yangang Ren et al.

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Short summary
Aromatic aldehydes are a family of compounds emitted into the atmosphere from both anthropogenic and biogenic sources and also formed from the degradation of aromatic hydrocarbons. Their atmospheric degradation may impact air quality. We report a study on their atmospheric degradation through reaction with NO3 which are useful to estimate their atmospheric lifetimes. We have also attempted to elucidate the mechanism of these reactions via studies of isotopic substitution and quantum chemistry.
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