New Mechanistic Insights into Atmospheric Oxidation of Aniline Initiated by OH Radicals.
OH-initiated oxidation
ab initio kinetics
aniline
atmospheric degradation
thermodynamics
Journal
Environmental science & technology
ISSN: 1520-5851
Titre abrégé: Environ Sci Technol
Pays: United States
ID NLM: 0213155
Informations de publication
Date de publication:
15 06 2021
15 06 2021
Historique:
pubmed:
28
5
2021
medline:
2
7
2021
entrez:
27
5
2021
Statut:
ppublish
Résumé
This study theoretically reports the comprehensive kinetic mechanism of the aniline + OH reaction in the range of 200-2000 K and 0.76-7600 Torr. The temperature- and pressure-dependent behaviors, including time-resolved species profiles and rate coefficients, were studied within the stochastic RRKM-based master equation framework with the reaction energy profile, together with molecular properties of the species involved, characterized at the M06-2X/aug-cc-pVTZ level. Hindered internal rotation and Eckart tunneling treatments were included. The H-abstraction from the -NH
Identifiants
pubmed: 34043323
doi: 10.1021/acs.est.1c01865
doi:
Substances chimiques
Aniline Compounds
0
Hydroxyl Radical
3352-57-6
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM