NDLI: Computational investigation of the properties of double furazan-based and furoxan-based energetic materials

Content Provider	Springer Nature Link
Author	Xia, Mingzhu Chu, Yuting Wang, Tianyi Lei, Wu Wang, Fengyun
Copyright Year	2016
Abstract	As a kind of promising energetic materials, the double furazan-based and furoxan-based compounds have raised concerns of many researchers in recent years. In this paper, the optimized structures, energetic properties, heat of formation (HOF), detonation properties, and bond dissociation energies of these compounds were calculated by density functional theory (DFT) method. The results show that the N-O bond, which is close to the adjacent coordinated oxygen atom in furoxan ring, is more fragile than the other N-O bonds in the ring. The double furazan-based derivatives are more stable than the double furoxan-based derivatives. All the titled compounds are divided into five groups because of the different substitute groups on both ends. The HOFs of the substances offer the order of 4 group (the both ends are 1,2,3,4-tetrazine ) ≈ 5 group (1,2,4,5-tetrazine) > 3 group (tetrazole) ≈ 1 group (1,2,3-triazole) > 2 group (1,2,4-triazole). All the title compounds also can be divided into three types with the different linkages, -N=N-, -N=N(O)-, and -NH-NH-. The results show that the HOFs of the compounds with different linkages obey the order -N=N- type > -N=N(O)- type> -NH-NH- type. For all titled compounds, bis(4-(1,2,4,5-tetrazin-3-yl)-1,2,5-oxadiazol-3-yl) diazene (E5) has the best gas-phase and solid-phase HOFs. The heat of detonation(Q) of bis(3-(1,2,3,4-tetrazin-5-yl)-1,2,5-oxidiazole-2 -oxide)diazene-1,2-diyl (B4) is the best of all titled compounds. The density of bis((3-2H-tetrazol-5-yl)-1,2,5-oxidiazole -2-oxide)oxidodiazene-1,2-diyl (A3) is the best and the second best is bis((4-2H-tetrazol-5-yl)-1,2,5-oxidiazol-3-yl) diazene (E3). The detonation velocities and detonation pressure of A3 and E3 are better than other titled compounds. 1,2-bis((4-2H-tetrazol-5-yl)-1,2,5 -oxidiazol-3-yl) diazene-1-oxide (D3) and 1,2-bis((4-2H-tetrazol-5-yl)-1,2,5-oxidiazol-3-yl) hydrazine (F3) have superior D and P with low sensitivity. The tetrazole ring plays a vital role in improving detonation velocities and pressure. The results can provide some foundational information for designing new high-density energetic materials.
Starting Page	1
Ending Page	10
Page Count	10
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	22
Issue Number	11
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-10-20
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Double furazan-based energetic materials Furoxan-based energetic materials DFT Isodesmic reaction HOF 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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