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Design of Synthetic Route and Prediction of Properties for a Novel High Energetic Density Compound 3,6-Bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide

文献类型：期刊论文

作者Lian Peng1; Lai Weipeng1; Wang Bozhou1; Ge Zhongxue1; Zhu Weiliang2; Xue Yongqiang3
刊名ACTA CHIMICA SINICA
出版日期2009-10-28
卷号67期号:20页码:2343-2348
关键词3,6-bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide density functional theory isodesmic reaction detonation property impact sensitivity retrosynthesis analysis
ISSN号0567-7351
文献子类Article
英文摘要A novel high energetic density compound, 3,6-bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide was designed by our C++ program implementing the combinatorial principle. The stable geometry of the compound was optimized at B3LYP/6-31G** theoretical level. Its vibrational frequencies and IR spectrum were obtained on the basis of vibrational analysis. The bond dissociation energy (BDE) of thermolysis initiation bond was calculated theoretically by bond order analysis. The density and enthalpy of formation of the compound were calculated theoretically by a Monte-Carlo method and the isodesmic reaction scheme, respectively. Its detonation velocity, detonation pressure and detonation heat were also predicted by the formula of Kamlet-Jacobs. The impact sensitivity was predicted by the formula of Keshavarz and co-workers. The reaction route was designed by a retrosynthesis analysis method. The results show that there are 8 strong peaks in the IR spectrum of the molecule. BDE value of the thermolysis initiation bond was 264 kJ.mol(-1), and the stability of the molecule was excellent. The density, enthalpy of formation detonation velocity, detonation pressure and detonation heat are 1.955 g.cm(-3), 901.72 kJ.mol(-1), 9191.48 m.s(-1), 39.32 GPa and 6705.15 J.g(-1), respectively. Predicted value of H(50) is 55.85 cm, which is lower than these of RDX and HMX. The compound is a potential energetic compound of desirable explosive properties. The characteristics of reaction route designed are little steps and easily-found raw materials.
WOS关键词DETONATION PROPERTIES ; IMPACT SENSITIVITY ; EXPLOSIVES ; CHEMISTRY
WOS研究方向Chemistry
语种中文
CSCD记录号CSCD:3725403
WOS记录号WOS:000271760500013
出版者SCIENCE PRESS
源URL[http://119.78.100.183/handle/2S10ELR8/279099]  
专题药物发现与设计中心
通讯作者Lian Peng
作者单位1.Xian Modern Chem Res Inst, Xian 710065, Peoples R China;
2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China;
3.Taiyuan Univ Technol, Dept Appl Chem, Taiyuan 030024, Peoples R China
推荐引用方式
GB/T 7714		 Lian Peng,Lai Weipeng,Wang Bozhou,et al. Design of Synthetic Route and Prediction of Properties for a Novel High Energetic Density Compound 3,6-Bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide[J]. ACTA CHIMICA SINICA,2009,67(20):2343-2348.
APA Lian Peng,Lai Weipeng,Wang Bozhou,Ge Zhongxue,Zhu Weiliang,&Xue Yongqiang.(2009).Design of Synthetic Route and Prediction of Properties for a Novel High Energetic Density Compound 3,6-Bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide.ACTA CHIMICA SINICA,67(20),2343-2348.
MLA Lian Peng,et al."Design of Synthetic Route and Prediction of Properties for a Novel High Energetic Density Compound 3,6-Bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide".ACTA CHIMICA SINICA 67.20(2009):2343-2348.

入库方式： OAI收割

来源：上海药物研究所

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