Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit
文献类型：期刊论文
| 作者 | Li ZM; Ceng DD(曾丹丹) ; Zhang JG; Niu XQ; Man TT; Zhang SW; Zhang TL
|
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2012-10-01 |
| 卷号 | 18期号:10页码:4687-4698 |
| 通讯作者邮箱 | zhangjianguobit@yahoo.com.cn |
| 关键词 | Density function theory Electronic structures Energetic properties Heats of formation Stereoisomers Thermal-Decomposition Mechanism Cobalt(III) Perchlorate BNCP Sensitivity Properties Coordination-Compound Detonation Properties Primary Explosives Crystal-Structure Salts Derivatives Thermolysis |
| ISSN号 | 1610-2940 |
| 产权排序 | [Li, Zhi-Min;Zhang, Jian-Guo; Niu, Xiao-Qing; Man, Tian-Tian; Zhang, Tong-Lai] Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China; [Zeng, Dan-Dan] Chinese Acad Sci, Inst Mech, Lab High Temp Gas Dynam, Beijing 100190, Peoples R China; [Zhang, Shao-Wen] Beijing Inst Technol, Sch Sci, Beijing 100081, Peoples R China |
| 通讯作者 | Zhang, JG ; Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China. |
| 合作状况 | 国内 |
| 中文摘要 | Six stereoisomers of 5,5'-bis(amino)-1,1'-azobis(tetrazoles) and 30 other structures, including all possible bis(amino)-azobis(azoles) with an N-N=N-N unit, were designed. The molecular geometries were fully optimized at the DFT-B3LYP level with the 6-31++g (d, p) basis set. From the absence of any imaginary frequency in the infrared vibration frequency spectrum, it is predicted that all these studied structures may exist in stable forms. The results of the total energies of the stereoisomers of 5,5'-bis(amino)-1,1'-azobis(tetrazoles) indicate that the two symmetric trans-form structures are more likely to exist than the other four. The pyrolysis process, chemical stability and molecular electrostatic potential were studied via the investigation of their electronic structure. Heats of formation (HOFs) were calculated using the atomization energy method based on the results of the harmonic vibration frequencies, and a linear relationship was found between the HOF and nitrogen chain or nitrogen content. Densities of the title compounds were predicted with the Monte Carlo method. Finally, according to the results of the calculated HOFs and densities, the explosive parameters of these compounds were calculated using the Kamlet-Jacobs formula. 5,5'-Bis(amino)-1,1'-azobis(tetrazoles) and its isomer 5,5'-bis(amino)-2,2'-azobis(tetrazoles) may have potential for use as energetic compounds. |
| 学科主题 | 物理力学 |
| 分类号 | 二类/Q2 |
| 收录类别 | SCI |
| 资助信息 | We gratefully acknowledge the National Natural Science Foundation of China (NSAF 10776002), the Program for New Century Excellent Talents in University (No. NCET-09-0051), the project of State Key Laboratory of Science and Technology (No. ZDKT12-03 and QNKT11-06). |
| 原文出处 | http://dx.doi.org/10.1007/s00894-012-1458-4 |
| 语种 | 英语 |
| WOS记录号 | WOS:000309862000012 |
| 公开日期 | 2013-01-18 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/46616]  |
| 专题 | 力学研究所_高温气体动力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Li ZM,Ceng DD,Zhang JG,et al. Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit[J]. JOURNAL OF MOLECULAR MODELING,2012,18(10):4687-4698. |
| APA | Li ZM.,曾丹丹.,Zhang JG.,Niu XQ.,Man TT.,...&Zhang TL.(2012).Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit.JOURNAL OF MOLECULAR MODELING,18(10),4687-4698. |
| MLA | Li ZM,et al."Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit".JOURNAL OF MOLECULAR MODELING 18.10(2012):4687-4698. |
入库方式： OAI收割
来源：力学研究所
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