Thermal Decomposition Study of 3-Carene

机译：3-烯的热分解研究

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Pyrolysis experiments of 3-carene has been carried out for temperature ranging from 920K to 1260K. The observed products are acetylene, allene, butadiene, isoprene, cyclopentadiene, 1,3,5-hexatriene, benzene, toluene and p-xylene. Transition state theory rate constant were calculated at B3LYP/6-311G+(d,p) and G3 level of theories. Enthalpies of formation for all intermediate and stable products were obtained at G3 level of theories. The obtained enthalpies of formation were within 0.9 kcal/mol compared to available experimental enthalpies of formation.

机译：已经进行了3-烯的热解实验，其温度范围为920K至1260K。观察到的产物是乙炔，丙二烯，丁二烯，异戊二烯，环戊二烯，1,3,5-己三烯，苯，甲苯和对二甲苯。过渡态理论速率常数是在B3LYP / 6-311G +（d，p）和G3的理论水平下计算的。在G3的理论水平上获得了所有中间产物和稳定产物的形成焓。与可用的实验形成焓相比，所获得的形成焓在0.9 kcal / mol之内。

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《International Symposium on Shock Waves》|2015年|179-184|共6页
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N. Sharath; K.P.J. Reddy; E. Arunan;
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Thermal Decomposition Study of 3-Carene

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