Ab initio kinetic mechanism of OH-initiated atmospheric oxidation of pyrrole

The comprehensive kinetic mechanism of the OH-initiated gas-phase oxidation of pyrrole is first theoretically reported in a broad range of conditions (T = 200–2000 K &P = 1–7600 Torr). On the potential energy surface constructed at the M06–2X/aug-cc-pVTZ level, the temperature- and pressure-depe...

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Bibliographic Details
Published in:Chemosphere (Oxford) 2021-01, Vol.263, p.127850, Article 127850
Main Authors: Mai, Tam V.-T., Nguyen, Hieu T., Huynh, Lam K.
Format: Article
Language:English
Subjects:
And atmospheric chemistry
Atmosphere
Hydroxyl Radical
Kinetics
Master equation
OH radical
Oxidation-Reduction
POPs
Pyrrole
Pyrroles
Rate constants
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Summary:The comprehensive kinetic mechanism of the OH-initiated gas-phase oxidation of pyrrole is first theoretically reported in a broad range of conditions (T = 200–2000 K &P = 1–7600 Torr). On the potential energy surface constructed at the M06–2X/aug-cc-pVTZ level, the temperature- and pressure-dependent behaviors of the title reaction were characterized using the stochastic Rice–Ramsperger–Kassel–Marcus based Master Equation (RRKM-ME) rate model. The corrections of the hindered internal rotation and quantum tunneling treatments were included. The calculated results reveal the competition between the two distinct pathways: OH-addition and direct H-abstraction. The former channels are found favorable at low-temperature and high-pressure range (e.g., T 
ISSN:0045-6535
1879-1298
DOI:10.1016/j.chemosphere.2020.127850