Theoretical study on a novel high-energy density material 4,6,10,12-tetranitro-5,11-bis(nitroimino)-2,8-dioxa-4,6,10,12-tetraaza-tricyclo[7,3,0,03,7]dodecane

Abstract

A novel high-energy density material (HEDM) 4,6,10,12-tetranitro-5,11-bis(nitroimino)-2,8-dioxa-4,6,10,12-tetraaza-tricyclo[7,3,0,03,7]dodecane was designed and studied by a density functional theory (DFT) method. The geometric structure and thermodynamic properties were investigated at the B3LYP/6-31G (d,p) level. The heat of formation (HOF) and detonation properties were predicted by isodesmic reactions and Kamlet–Jacobs equations. The bond dissociation energy (BDE) and impact sensitivity were also studied to give a better understanding of its chemical and physical properties. The calculated results indicate that 4,6,10,12-tetranitro-5,11-bis(nitroimino)-2,8-dioxa-4,6,10,12-tetraaza-tricyclo[7,3,0,03,7]dodecane belongs to the P space group, with cell parameters Z = 2, a = 13.554 Å, b = 8.552 Å, c = 15.575 Å, α = 70.638°, β = 29.515° and γ = 82.702°. In view of the heat of formation (HOF, 530.36 kJ mol−1), detonation velocity (D, 9.72 km s−1), detonation pressure (P, 45.12 GPa), bond dissociation energy (BDE, 109.85 kJ mol−1) and impact sensitivity (h50, 20.79 cm), it is predicted that 4,6,10,12-dinitro-5,11-bis(nitroimino)-2,8-dioxa-4,6,10,12-tetraaza-tricyclo[7,3,0,03,7] dodecane could be considered as a potential candidate high-energy density compound.