Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO).

The derivatives of 1,2,3,4-tetrazine may be promising candidates for high-energy density compounds and are receiving more and more attentions. In this study, a new derivative 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO) has been designed. The geometrical structure and IR spectrum in the gas phase were studied at the B3LYP/6-31G* level of density functional theory (DFT). The crystal structure was predicted by molecular mechanics method and refined by the GGA/BOP function of periodic DFT with the basis set of TNP. The gas phase enthalpy of formation was calculated by the homodesmotic reaction method. The enthalpy of sublimation and solid phase enthalpy of formation were also predicted. The detonation properties were estimated with the Kamlet-Jacobs equations based on the predicted density and enthalpy of formation in solid state. The available free space in the lattice and resonance energy were calculated to evaluate its stability. ANPTTO has a high stability and is a promising high energetic component with the density >2 g · cm(-3), detonation velocity >9000 m · s(-1), and detonation pressure >40 GPa. A synthetic route was proposed to provide a consideration for further study.