Theoretical Investigation on Some Potential High Energy Compounds Combined by the Characteristic Structures of <scp>NQ</scp> , <scp>FOX</scp> ‐7 and K‐6

ABSTRACT A series of K‐6 based energetic compounds are designed by the addition of the characteristic structures of NQ and FOX‐7. Density functional theory calculations at the B3LYP/6‐311G(d,p) level are performed to predict the frontier orbital energy, heats of formation, detonation performance, and impact sensitivity of the designed compounds. It is found that compound C3 possesses the highest value of Δ E LUMO‐HOMO (5.24 eV), whereas that of compound E6 is the lowest (2.86 eV). Compound C4 has the highest values of Δ H f,solid (1768.0 kJ mol −1 ) while that of compound D5 possesses the lowest values (431.1 kJ mol −1 ). It is concluded that the addition of the N 3 group combined with the tetrazole ring and NQ structure can improve the values of heats of formation effectively. It is also found that compounds F2 and B3 possess the maximum and minimum values of D and P (compound F2: D, 9.65 km s −1 , P, 44.0 GPa; compound B3: D, 7.60 km s −1 , P, 25.0 GPa). There exist 24 compounds that possess higher values of h 50 than that of RDX, whereas there are 16 compounds that possess higher values of h 50 than that of HMX. Finally, compounds A7, A8, and D1 are screened as potential high energy density compounds. Their frontier orbital distribution, thermodynamic properties, electrostatic potential distribution, and area are simulated to give a full understanding of the electronic structure and physicochemical properties of the screened compounds.