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

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.

Automated summary

This study investigates the similarities in thermochemical properties and oxidation kinetics among various polycyclic aromatic hydrocarbons. The systems considered include benzene (A1), naphthalene (A2), phenanthrene (A3), pyrene (A4), as well as larger molecules such as benzo[ghi]perylene (A6) and coronene (A7). Thermochemical properties, bond energies, and oxidation kinetics are calculated and compared for each system. The results demonstrate strong similarities and redundancies in behavior among these systems, suggesting that reaction paths and kinetic barriers determined for small molecules can be used as estimates for larger aromatic hydrocarbons, reducing computation costs.