Thermal Decomposition Study of 3-Carene

摘要

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.