Oxidation of Polycyclic Aromatic Hydrocarbons: Evidence of Similarities in Thermochemical Properties and Reaction Paths

ABSTRACT

This work elaborates similarities of thermochemical properties and oxidation kinetics among several polycyclic aromatic hydrocarbons. The systems considered are benzene (A1), naphthalene (A2), phenanthrene (A3), pyrene (A4), and the larger ones, benzo[ghi]perylene (A6) and coronene (A7). For each system, thermochemical properties, bond energies and oxidation kinetics are calculated and compared. Interpretation of the results revealed strong similarities and redundancies in behavior among these systems. The results imply that reactions are not dependent on the size of the molecules and, therefore, reaction paths and kinetic barriers determined with high-level calculations for small molecules can be used as estimates in the investigation of larger aromatic hydrocarbons to avoid expensive calculation efforts.

KEYWORDS:

• PAH
• oxidation
• quantum chemistry
• thermochemistry

Disclosure statement

No potential conflict of interest was reported by the authors.

Supplementary material

Supplemental data for this article can be accessed online at https://doi.org/10.1080/00102202.2023.2239452