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.

在某些燃料火焰中，iC ₄ H ₅自由基和C ₃ H ₃自由基可能同时存在且浓度相当。然而，它们导致芳环的详细反应机理仍未得到充分探索。在这项研究中，反应网络是在CBS-QB3理论水平上精心构建的。确定了两个通过反应释放能量的入口通道。通过这两个入口通道，提出了几种可能的反应路径，包括环化反应，环扩环反应和异构化反应，这些反应路径会导致芳香环（例如甲苯）。这项工作对于进一步研究在燃烧领域建立动力学机理应该是有用的。