Title: Crystal Structure, Safety Performance and Density-Functional Theoretical Investigation of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
Abstract: Chinese Journal of ChemistryVolume 26, Issue 11 p. 1997-2002 Full Paper Crystal Structure, Safety Performance and Density-Functional Theoretical Investigation of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) Hai-Xia MA, Hai-Xia MA [email protected] [email protected] Search for more papers by this authorJi-Rong SONG, Ji-Rong SONG College of Chemical Engineering, Shaanxi Key Laboratory of Physico-inorganic Chemistry, Northwest University, Xi'an, Shaanxi 710069, China Conservation Technology Department, the Palace Museum, Beijing 100009, ChinaSearch for more papers by this authorFeng-Qi ZHAO, Feng-Qi ZHAO Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, ChinaSearch for more papers by this authorHong-Xu GAO, Hong-Xu GAO Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, ChinaSearch for more papers by this authorRong-Zu HU, Rong-Zu HU Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, ChinaSearch for more papers by this author Hai-Xia MA, Hai-Xia MA [email protected] [email protected] Search for more papers by this authorJi-Rong SONG, Ji-Rong SONG College of Chemical Engineering, Shaanxi Key Laboratory of Physico-inorganic Chemistry, Northwest University, Xi'an, Shaanxi 710069, China Conservation Technology Department, the Palace Museum, Beijing 100009, ChinaSearch for more papers by this authorFeng-Qi ZHAO, Feng-Qi ZHAO Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, ChinaSearch for more papers by this authorHong-Xu GAO, Hong-Xu GAO Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, ChinaSearch for more papers by this authorRong-Zu HU, Rong-Zu HU Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, ChinaSearch for more papers by this author First published: 25 November 2008 https://doi.org/10.1002/cjoc.200890357Citations: 39AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Graphical Abstract 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 (Cp) was determined and the time of the thermal decomposition from initialization to thermal explosion (adiabatic time-to-explosion) was obtained. Citing Literature Volume26, Issue11November, 2008Pages 1997-2002 RelatedInformation
Publication Year: 2008
Publication Date: 2008-11-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 46
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