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

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2008,（11）
• 页码范围: 1997-2002
• 页数: 6页
• 语种: 英文

摘要

The single crystal of 2,6-diamino-3,5-dinitropyrazine-l-oxide(LLM-105)suitable for X-ray measurement was obtained by recrystallization from DMSO and water mixed solvent at room temperature.The crystal structure is monoclinic with space group P2(1)/n.The bulk state of LLM-105 was also studied using density functional theory of Dmol3 code.Density of state(DOS)calculations show that C-N bond is the trigger bond of LLM-105 during thermolysis;the heat of formation(HOF)for LLM-105 was evaluated by designing an isodesmic reaction.The detonation velocity,(D)and detonation pressure(P)were estimated by using the well known Kamlet-Jacobs equa-tion,based on the crystal density and HOE 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(Cp)of the title compound was determined with a continuous Cp mode mircocalorimeter.Using the relationship between Cp and T and the thermal decomposition parameters,the time of the thermal decomposition from initialization to thermal ex-plosion(adiabatic time-to-explosion)was obtained.