Although C₅H₄ isomers are detected in flames, they are not thoroughly incorporated into detailed chemical kinetics models (DCKMs). Here we use RRKM/ME modelling to simulate C₅H₄ + H reactions on a C₅H₅ potential energy surface. Kinetic studies indicate that C₃H₃ + C₂H₂ is the main fate but fall-off from the initial adduct isomer back to C₅H₄ + H cannot be ignored at relevant combustion temperatures of 900 to 2000 K. Calculated rate coefficient expressions were incorporated into a DCKM for a toluene flame, along with updates to other relevant reactions from the recent literature, particularly the open-chain 1-vinylpropargyl radical, l-C₅H₅. Obtained species mole fractions were found to be in good agreement with published experimental data for a low-pressure toluene flame, with a significant improvement in predicted concentration of the cyclopentadienyl radical. The presented DCKM will allow for further reactions of C₅H_x species such as 1-vinylpropargyl to be included in combustion simulations.

尽管在火焰中检测到C ₅ H ₄异构体，但它们并未完全纳入详细的化学动力学模型（DCKM）中。在这里，我们使用RRKM / ME建模来模拟 C ₅ H ₅势能面上的C ₅ H ₄ + H反应。动力学研究表明，C ₃ H ₃  + C ₂ H ₂是主要的归因，但从最初的加合物异构体回落到C ₅ H ₄ 在900-2000 K的相关燃烧温度下，+ H不能忽略。将计算出的速率系数表达式与甲苯火焰的DCKM结合在一起，并结合了最近文献中其他相关反应的更新，特别是开链的1-乙烯基炔丙基，l- C ₅ H ₅。发现获得的物质摩尔分数与低压甲苯火焰的已公开实验数据高度吻合，环戊二烯基自由基的预测浓度有显着提高。提出的DCKM将允许C ₅ H _x物种（例如1-乙烯基炔丙基）的进一步反应包括在燃烧模拟中。