designofsyntheticrouteandpredictionofpropertiesforanovelhighenergeticdensitycompound36bis35dinitro124triazol1yl1245tetrazine14dioxide
文献类型：期刊论文
| 作者 | Lian PZ(廉鹏宰)2; Lai YP(来蔚鹏)2; Wang BZ(王伯周)2; Ge ZX(葛忠学)2; Zhu WL(朱维良)3 ; Xue YQ(薛永强)1
|
| 刊名 | actachimicasinica
 |
| 出版日期 | 2009 |
| 卷号 | 67期号:20页码:2343 |
| 关键词 | DETONATION PROPERTIES IMPACT SENSITIVITY EXPLOSIVES CHEMISTRY 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 |
| 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. |
| 语种 | 英语 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/286525]  |
| 专题 | 中国科学院上海药物研究所 |
| 作者单位 | 1.太原理工大学 2.中国兵器工业总公司第204所 3.中国科学院上海药物研究所 |
| 推荐引用方式 GB/T 7714 | Lian PZ,Lai YP,Wang BZ,et al. designofsyntheticrouteandpredictionofpropertiesforanovelhighenergeticdensitycompound36bis35dinitro124triazol1yl1245tetrazine14dioxide[J]. actachimicasinica,2009,67(20):2343. |
| APA | 廉鹏宰,来蔚鹏,王伯周,葛忠学,朱维良,&薛永强.(2009).designofsyntheticrouteandpredictionofpropertiesforanovelhighenergeticdensitycompound36bis35dinitro124triazol1yl1245tetrazine14dioxide.actachimicasinica,67(20),2343. |
| MLA | 廉鹏宰,et al."designofsyntheticrouteandpredictionofpropertiesforanovelhighenergeticdensitycompound36bis35dinitro124triazol1yl1245tetrazine14dioxide".actachimicasinica 67.20(2009):2343. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。