Aromatic penta-linked hydrocarbons in soot nanoparticle formation

A new crosslinking reaction between two pentagonal rings around the periphery of planar pericondensed aromatic molecules is proposed and its impact on soot nanoparticle formation explored. The mechanism was computed, using density functional theory, an aryl-type σ-radical a rim-based ring attacking another ring. hydrogen migration allowed for double bond forming penta-linked hydrocarbon (APLH) complex, recently experimentally observed. clustering this species compared with polyaromatic (PCAH) aryl-linked (AALH) molecular dynamics metadynamics. Similar found investigated structure similar mass indicating enhanced physical interactions after crosslink. Finally, further crosslink possible unsaturated sites rim-linked (ARLH) complex considerable stability. This confirmed by simulating stable such on-the-fly quantum forces from semi-empirical method, revealing reactions under flame conditions that might play role in nucleation.