Mechanism and kinetics of the thermal pyrolysis of ethyl 2‐furoate were studied in a wide range of conditions (ie, 500‐1500 K and 1‐7600 Torr) using the accurate dual‐level theory CCSD(T)&MP2(FC)//B3LYP/aug‐cc‐pVTZ and state‐of‐the‐art Rice‐Ramsperger‐Kassel‐Marcus based master equation rate model including hindered internal rotation and tunneling treatments. The predicted rate coefficients are found to be in accordance with the experimental data. The mechanism details are revealed as (i) the major decomposition channel occurs via a six‐center transition state with the barrier energy of 48.3 kcal/mol at 0 K, leading to the formation of C₂H₄ and 2‐furoic acid and (ii) pressure has a slightly positive effect on the rate constant, particularly at the high temperature. Also, the reactivity of ethyl 2‐furoate toward OH radicals was discussed in the first place.

中文翻译：

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2-糠酸乙酯的热单分子分解及其对OH自由基的反应性：理论研究

使用精确的双级理论CCSD（T）＆MP2（FC）//在广泛的条件下（即500-1500 K和1-7600 Torr）研究了2-糠酸乙酯热裂解的机理和动力学。 B3LYP / aug-cc-pVTZ和基于Rice-Ramsperger-Kassel-Marcus的最先进的主方程速率模型，包括受阻的内部旋转和隧穿处理。发现预测的速率系数与实验数据一致。机理细节显示为（i）主要分解通道通过六中心过渡态发生，在0 K时势垒能量为48.3 kcal / mol，导致形成C ₂ H ₄以及2-糠酸和（ii）压力对速率常数有轻微的积极影响，尤其是在高温下。同样，首先讨论了2-糠酸乙酯对OH自由基的反应性。