A theoretical investigation on the atmospheric degradation of the radical: reactions with NO, NO2, and NO3?
Environmental Science: Processes & Impacts Pub Date: 2020-05-29 DOI: 10.1039/D0EM00112K
Abstract
The 
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 
radical with NO, NO2, 
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 
radical comprehensively. The main products of the reaction of 
with NO are predicted to be 
, CO2 and NO2. The reaction of 
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 
are predicted to be C6H5C(O)O2H, C6H5C(O)OH, O2 and O3, while HO˙ is of minor importance. So, the reaction of 
with 
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 
with NO3 should mainly produce 
, 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 
(
and RO˙) to 
(
and HO˙) in the local atmosphere. The results above are in good accordance with the reported experimental observations.
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Journal Name：Environmental Science: Processes & Impacts
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CAS no.: 89640-58-4
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