Mechanistic insights and atmospheric implications of the degradation reaction of 3-methoxy-1-propanol by reaction with hydroxyl radicals and identification of the end products in the presence of O2/NO

Mechanistic insights and atmospheric implications of the degradation reaction of 3-methoxy-1-propanol by reaction with hydroxyl radicals and identification of the end products in the presence of O2/NO

Abstract The study investigated the degradation of 3-methoxy-1-propanol (3M1P) by OH• using the M06-2X/6-311++G(d, p) level, with CCSD(T) single-point corrections. We focused on hydrogen atom abstraction from various alkyl groups within the molecule. The rate coefficient for 3M1P degradation was cal...

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Bibliographic Details
Main Authors: Abolfazl Shiroudi, Theo Kurtén, Jacek Czub
Format: Article
Language:English
Published: Nature Portfolio 2025-01-01
Series:Scientific Reports
Subjects:
Lifetime
Rate coefficient
POCP
Secondary pollutants
Impact assessment
Online Access:https://doi.org/10.1038/s41598-024-84982-0
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