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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction

Abstract

Density functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by the aromaticity and the kinetic trends were justified by resonance stabilization energies. The rate constants were calculated by using the Rice-Ramsperger-Kassel-Marcus (RRKM) and canonical transition state theory (CTST) methods in conjugation with zero curvature tunneling (ZCT). The overall RRKM-bimolecular rate constant at ambient conditions is 6.72 × 10−12 cm3 molecule−1 s−1, is negatively dependent on the temperature and can be expressed as k=3.92*10-14 exp(1534.9/T). Contribution of the AD-C4 path in the overall reaction is about 70–80%, implying that the dependence of overall rate constant on pressure can be ignored. The kinetic data exhibit that the ANT is degraded during its long-range transport in the atmosphere and cannot be classified as persistent organic pollutants.

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Category:
Articles
Type:
artykuły w czasopismach
Published in:
JOURNAL OF MOLECULAR GRAPHICS & MODELLING no. 121,
ISSN: 1093-3263
Language:
English
Publication year:
2023
Bibliographic description:
Shiroudi A.: Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction// JOURNAL OF MOLECULAR GRAPHICS & MODELLING -, (2023), s.108426-
DOI:
Digital Object Identifier (open in new tab) 10.1016/j.jmgm.2023.108426
Sources of funding:
  • COST_FREE
Verified by:
Gdańsk University of Technology

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