NDLI: Computational investigations into the substituent effects of –N3, –NF2, –NO2, and –NH2 on the structure, sensitivity and detonation properties of N, N′-azobis(1, 2, 4-triazole)

Content Provider	Springer Nature Link
Author	Yang, Junqing Yan, Hua Wang, Guixiang Zhang, Xueli Wang, Tianyi Gong, Xuedong
Copyright Year	2014
Abstract	A series of derivatives of N, N′-azobis(1, 2, 4-triazole) substituted by –N3, –NO2, –NF2, and –NH2 groups was studied using the density functional theory method. To reveal the orbital interactions clearly and interpret the stability of the title compounds, natural bonding orbital (NBO) analysis was carried out. Strong p–π and π–π conjugation interactions exist in molecules. Substituent effects on the geometrical and electronic structures, aromaticity of the triazole ring, electronic sensitivity, impact sensitivity, thermal stability, density, solid state heat of formation [ΔH f(s)], detonation velocity (D), detonation pressure (P), and specific impulse (I s) were investigated. Substituent groups have significant and differing effects on performance. –N3, –NF2, and –NO2 groups are very helpful for enhancing D and P, but the case is different for the –NH2 group. The order of the contribution of various groups to P and D is –NF2 > –NO2 > –N3 > –NH2. –NF2 brings the highest D and P, but the lowest I s. –NO2 results in the secondary highest D and P and the best electronic stability. –N3 gives relatively low D, P and stability, but the highest ΔH f(s) and I s. –NH2 leads to the lowest D and P, while giving the best impact and thermal stabilities. Therefore, it is necessary to consider various aspects comprehensively according to the practical requirements for each compound designed. Taking both detonation performance and sensitivity into consideration, introducing –NH2 and –N3 into N, N′-azobis(1, 2, 4-triazole) may be a good choice for designing high-energy density materials.
Starting Page	1
Ending Page	12
Page Count	12
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	4
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-03-22
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	High energy density materials Density functional theory Substituent group N, N′-azobis(1, 2, 4-triazole) Sensitivity Detonation properties Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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