A quantum chemistry study on thermochemical properties of high energy-density endothermic hydrocarbon fuel JP-10

The density functional theory (DFT) calculations at the M06-2X/6-31++G(d, p) level have been performed to explore the molecular structure, electronic structure, C-H bond dissociation enthalpy, and reaction enthalpies for five isodesmic reactions of a high energy-density endothermic hydrocarbon fuel JP-10. On the basis of the calculations, it is found that the carbonium ion C-6 isomer formed from the catalytic cracking at the C-6 site of JP-10 has the lowest energy, and the R-5 radical generated from the thermal cracking at the C-5 site of JP-10 is the most stable isomer. Furthermore, a series of hypothetical and isodesmic work reactions containing similar bond environments are used to calculate the reaction enthalpies for target compounds. For the same isodesmic reaction, the reaction enthalpy of each carbon site radical has also been calculated. The present work is of fundamental significance and strategic importance to provide some valuable insights into the component design and energy utilization of advanced endothermic fuels.