To investigate upgrading crude oil, alkylaromatic compounds are often chosen as model compounds to better understand their reactivity. In recent kinetic models of this chemistry, the main reaction consuming the alkylaromatic is a four-membered ring “retro-ene” reaction. Here, the transition state of that reaction is discovered to be inconsistent with six-membered ring retroene reactions reported in the literature, leading to inaccurate conclusions. A new detailed kinetic model is constructed using Reaction Mechanism Generator (RMG), and thermodynamic parameters of key compounds and radicals are identified to limit model accuracy. Thermochemistry for key species in the chemistry of hexylbenzene, including hexylbenzene, alkylbenzenes, alkylbenzene radicals, aliphatic radicals, and styrene, was calculated using the CBS-QB3 quantum chemistry method to improve the accuracy of the hexylbenzene pyrolysis model. The kinetics of a key beta scission reaction were also calculated. The results of these calculations have led to an overall improvement in hexylbenzene pyrolysis model predictions.

中文翻译：

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重新考虑了链烷化学的化学

为了研究原油的提质，通常选择烷基芳族化合物作为模型化合物，以更好地了解其反应性。在该化学的最新动力学模型中，消耗烷基芳族化合物的主要反应是四元环“复古烯”反应。在这里，发现该反应的过渡态与文献中报道的六元环复古反应不一致，从而得出不正确的结论。使用反应机理生成器（RMG）构建了一个新的详细动力学模型，并确定了关键化合物和自由基的热力学参数以限制模型的准确性。己基苯化学中关键物质的热化学，包括己基苯，烷基苯，烷基苯基，脂肪族基和苯乙烯，使用CBS-QB3量子化学方法计算出的SiO可以提高己基苯热解模型的准确性。还计算了关键的β断裂反应的动力学。这些计算的结果已导致对己基苯热解模型预测的整体改善。