Theoretical investigation of a high density cage compound 1,3,5,7,9,11-hexanitrotetradecahydro-1H-1,3,4,5,7,7b,9,11,12a,12b1,12b2,13-dodecaaza-4,8,12-(epimethanetriyl)cyclohepta[l]cyclopenta[def] phenanthrene

Abstract

The B3LYP/6-31G** method was used to investigate IR and Raman spectra, heat of formation, and thermodynamic properties of a new designed polynitro cage compound 1,3,5,7,9,11-hexanitrotetradecahydro-1H-1,3,4,5,7,7b,9,11,12a,12b1,12b2,13-dodecaaza-4,8,12-(epimethanetriyl)cyclohepta[l]cyclopenta[def]phenanthrene. The detonation and pressure were evaluated using the Kamlet–Jacobs equations based on the theoretical density and HOFs. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that N8–NO2 bond is predicted to be the trigger bond during pyrolysis. There exists an essentially linear relationship between the WBIs of N–NO2 bonds and the charges – $$ Q_{{{\text{NO}}_{ 2} }} $$ on the nitro groups. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with lattice parameters Z = 2, a = 11.4658 A, b = 15.2442 A, c = 10.2451 A, ρ = 2.07 g cm−3. The designed compound has high thermal stability and good detonation properties and is a promising high-energy density compound.