Design and Selection of High Energy Materials based on 4,8-Dihydrodifurazano[3,4-b,e]pyrazine

In order to search for high energy density materials, various 4,8-dihydrodifurazano[3,4-b,e]pyrazine based energetic materials were designed. Density functional theory was employed to investigate the relationships between the structures and properties. The calculated results indicated that the properties of these designed compounds were influenced by the energetic groups and heterocyclic substituents. The -Nbegin{document}$ _3 $end{document} energetic group was found to be the most effective substituent to improve the heats of formation of the designed compounds while the tetrazole ring/-C(NObegin{document}$ _2 $end{document})begin{document}$ _3 $end{document} group contributed much to the values of detonation properties. The analysis of bond orders and bond dissociation energies showed that the addition of -NHNHbegin{document}$ _2 $end{document}, -NHNObegin{document}$ _2 $end{document}, -CH(NObegin{document}$ _2 $end{document})begin{document}$ _3 $end{document} and -C(NObegin{document}$ _2 $end{document})begin{document}$ _3 $end{document} groups would decrease the bond dissociation energies remarkably. Compounds A8, B8, C8, D8, E8, and F8 were finally screened as the potential candidates for high energy density materials since these compounds possess excellent detonation properties and acceptable thermal stabilities. Additionally, the electronic structures of the screened compounds were calculated.