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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 calculated from the sum of the rate coefficients corresponding to the removal of H-atoms from primary (-CH₃), secondary (-CH₂-), tertiary (-CH< ), and alcohol (-ΟH) groups. The primary attack by hydroxyl radicals occurs at the hydrogen atom bonded to carbon atoms adjacent to the oxygen atom in the ether group, leading to the formation of alkyl radicals. The computed overall rate constant is 1.85 × 10^‒11 cm³ molecule^‒1 sec^‒1 at atmo

SUBMITTER: Shiroudi A

PROVIDER: S-EPMC11704048 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature

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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.

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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.

OmicsDI is part of the ELIXIR infrastructure

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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.