Reaction between the i-C4H5 radical and propargyl radical (C3H3): A theoretical study

In certain fuel flames, i-C4H5 radical and C3H3 radical may exist simultaneously in appreciable concentrations. However, their detailed reaction mechanism leading to aromatic rings is still not fully explored. In this study, a reaction network was constructed carefully at the CBS-QB3 level of theory. Two entrance channels, which releases energies through reaction, were identified. With these two entrance channels, several possible reaction paths, which include cyclization reaction & ring expanse reaction & isomerization reaction, leading to aromatic rings (e.g. toluene) were suggested. This work should be useful for further studies of constructing kinetic mechanism in the combustion field.

Automated summary

In certain fuel flames, i-C4H5 radical and C3H3 radical can coexist in appreciable concentrations, but the detailed reaction mechanism leading to aromatic rings is still not fully explored. This study carefully constructed a reaction network at the CBS-QB3 level of theory, proposing multiple possible reaction paths including cyclization, ring expanse, and isomerization reactions that lead to the formation of aromatic rings such as toluene. This work should be valuable for further studies in constructing kinetic mechanisms in the field of combustion.