Crystal Structure, Safety Performance and Density-Functional Theoretical Investigation of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

The single crystal of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) suitable for X-ray measurement was obtained. The bulk state of LLM-105 was also studied using density functional theory of Dmol³ code. The heat of formation for LLM-105 was evaluated and the detonation velocity (D) and detonation pressure (P) were estimated by using Kamlet-Jacobs equation. The calculation on bond dissociation energy suggests that the C-NO₂ bond should be the trigger bond during the pyrolysis initiation process. The specific heat capacity (C_p) was determined and the time of the thermal decomposition from initialization to thermal explosion (adiabatic time-to-explosion) was obtained.