Clustering effects on the reactivity of alkoxy radicals: Rate coefficients of ³(RO...OR) complexes accounting for multiple conformers †

Key Points

• The research aims to understand how clustering effects influence the reactivity of alkoxy radicals, specifically through computational modeling methods.
• Utilized computational simulations to study alkoxy and peroxy radical interactions
• Analyzed multiple conformer states of the RO₂· and RO· complexes
• Calculated rate coefficients for the recombination reactions of these radical species
• Demonstrated significant variations in reactivity based on clustering effects
• Identified specific conformers that substantially affect recombination rates
• Provided new insights into the role of alkoxy radicals in secondary organic aerosol formation