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A theoretical investigation on the atmospheric degradation of the radical: reactions with NO, NO2, and NO3

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Abstract

The Image ID:d0em00112k-t6.gif radical is the key intermediate in the atmospheric oxidation of benzaldehyde, and its further chemistry contributes to local air pollution. The reaction mechanisms of the Image ID:d0em00112k-t7.gif radical with NO, NO2, Image ID:d0em00112k-t8.gif and NO3 were studied by quantum chemistry calculations at the CCSD(T)/CBS//M06-2X/def2-TZVP level of theory. The explicit potential energy curves were provided in order to reveal the atmospheric fate of the Image ID:d0em00112k-t9.gif radical comprehensively. The main products of the reaction of Image ID:d0em00112k-t10.gif with NO are predicted to be Image ID:d0em00112k-t11.gif, CO2 and NO2. The reaction of Image ID:d0em00112k-t12.gif with NO2 is reversible, and its main product would be C6H5C(O)O2NO2 which was predicted to be more stable than PAN (peroxyacetyl nitrate) at room temperature. The decomposition of C6H5C(O)O2NO2 at different ambient temperatures would be a potential long-range transport source of NOx in the atmosphere. The predominant products of the reaction Image ID:d0em00112k-t13.gif are predicted to be C6H5C(O)O2H, C6H5C(O)OH, O2 and O3, while HO˙ is of minor importance. So, the reaction of Image ID:d0em00112k-t14.gif with Image ID:d0em00112k-t15.gif would be an important source of ozone and carboxylic acids in the local atmosphere, and has less contribution to the regeneration of HO˙ radicals. The reaction of Image ID:d0em00112k-t16.gif with NO3 should mainly produce Image ID:d0em00112k-t17.gif, CO2, O2 and NO2, which might play an important role in atmospheric chemistry of peroxy radicals at night, but has less contribution to the night-time conversion of Image ID:d0em00112k-t18.gif (Image ID:d0em00112k-t19.gif and RO˙) to Image ID:d0em00112k-t20.gif (Image ID:d0em00112k-t21.gif and HO˙) in the local atmosphere. The results above are in good accordance with the reported experimental observations.

Graphical abstract: A theoretical investigation on the atmospheric degradation of the radical: reactions with NO, NO2, and NO3

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Article information


Submitted
12 Mar 2020
Accepted
29 May 2020
First published
29 May 2020

Environ. Sci.: Processes Impacts, 2020, Advance Article
Article type
Paper

A theoretical investigation on the atmospheric degradation of the Image ID:d0em00112k-t1.gif radical: reactions with NO, NO2, Image ID:d0em00112k-t2.gif and NO3

B. Feng, C. Sun, W. Zhao and S. Zhang, Environ. Sci.: Processes Impacts, 2020, Advance Article , DOI: 10.1039/D0EM00112K

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