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Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit
Li ZM; Ceng DD(曾丹丹); Zhang JG; Niu XQ; Man TT; Zhang SW; Zhang TL; Zhang, JG; Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China.
Source PublicationJOURNAL OF MOLECULAR MODELING
2012-10-01
Volume18Issue:10Pages:4687-4698
ISSN1610-2940
AbstractSix 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.
KeywordDensity 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
Subject Area物理力学
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Indexed BySCI
Language英语
WOS IDWOS:000309862000012
Funding OrganizationWe 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).
Department高温气体动力学国家重点实验室
Classification二类/Q2
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/46616
Collection高温气体动力学国家重点实验室
Corresponding AuthorZhang, JG; Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China.
Recommended Citation
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.,...&Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China..(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.
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