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Crystal Structure, Safety Performance and Density‐Functional Theoretical Investigation of 2,6‐Diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM‐105)
Author(s) -
MA HaiXia,
SONG JiRong,
ZHAO FengQi,
GAO HongXu,
HU RongZu
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890357
Subject(s) - chemistry , detonation , detonation velocity , bond dissociation energy , adiabatic process , thermal decomposition , density functional theory , thermodynamics , heat capacity , oxide , crystal (programming language) , energetic material , thermal , standard enthalpy of formation , energy density , dissociation (chemistry) , explosive material , computational chemistry , organic chemistry , theoretical physics , computer science , programming language , physics
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 Dmol 3 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‐NO 2 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.