Title
Theoretical study of the NO3 radical reaction with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2
Date Issued
25 May 2022
Access level
open access
Resource Type
journal article
Author(s)
Alkorta I.
Plane J.M.C.
Elguero J.
Acuña A.U.
Saiz-Lopez A.
Consejo Superior de Investigaciones Científicas
Publisher(s)
Royal Society of Chemistry
Abstract
The potential reaction of the nitrate radical (NO3), the main nighttime atmospheric oxidant, with five alkyl halides, halons (CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2) has been studied theoretically. The most favorable reaction corresponds to a hydrogen atom transfer. The stationary points on the potential energy surfaces of these reactions have been characterized. The reactions can be classified into two groups based on the number of hydrogen atoms in the halon molecules (1 or 2). The reactions with halons with only one hydrogen atom show more exothermic profiles than those with two hydrogen atoms. In addition, the kinetics of the reaction of NO3 + CH2BrI was studied in much higher detail using a multi-well Master Equation solver as a representative example of the nitrate radical reactivity against these halocarbons. These results indicate that the chemical lifetime of the alkyl halides would not be substantially affected by nitrate radical reactions, even in the case of NO3-polluted atmospheric conditions.
Start page
14365
End page
14374
Volume
24
Issue
23
Language
English
OCDE Knowledge area
Química
Scopus EID
2-s2.0-85131896975
PubMed ID
Source
Physical Chemistry Chemical Physics
ISSN of the container
14639076
Sponsor(s)
IA: This work was carried out with financial support from the Ministerio de Ciencia, Innovación y Universidades (PGC2018-094644-B-C22) and Comunidad de Madrid (P2018/EMT-4329 AIRTEC-CM). Thanks are also given to the CTI (CSIC) for their continued computational support. This study received funding from the European Research Council Executive Agency under the European Union's Horizon 2020 Research and Innovation Programme (Project ERC-2016-COG 726349 CLIMAHAL).
Sources of information: Directorio de Producción Científica Scopus