Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one

DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5‐d]pyridazine based energetic materials

“…Heats of formation (HOFs) of the designed compounds were calculated by isodesmic reactions combined with Equations ( 1) and (2). The detailed information for the isodesmic reactions [36][37][38][39] can be found in Scheme 3.…”

“…Heats of formation (HOFs) of the designed compounds were calculated by isodesmic reactions combined with Equations () and (). The detailed information for the isodesmic reactions [36–39] can be found in Scheme 3. $$$$ \Delta \mathrm{H}298\mathrm{K}=\sum \Delta H\mathrm{f},\mathrm{p}-\sum \Delta H\mathrm{f},\mathrm{R} $$$$ $$$$ \Delta {H}_{298\mathrm{K}}=\Delta {E}_{298\mathrm{K}}+\Delta (PV)=\Delta {E}_0+\Delta \mathrm{ZPE}+\Delta {H}_{\mathrm{T}}+\Delta nRT $$$$ in which, ∆ H f,p stands for the heats of formation of the products, ∆ H f,R stands for the heats of formation of the reactants, Δ E 0 stands for the change in total energy between the products and the reactants at 0 K, ΔZPE stands for the difference between the zero‐point energy of the products and the reactants; Δ H T stands for the thermal correction from 0 to 298 K; ∆( PV ) equals to ∆ nRT and for isodesmic reactions, ∆ n = 0.…”