Jump to main content
Jump to site search


Computational insight into a new family of functionalized tetrazole-N-oxides as high-energy density materials

Author affiliations

Abstract

A new family of tetrazole-N-oxides comprising the energetic N–O moiety and the tetrazole skeleton with functionalities was designed based on density functional theory (DFT) calculations. The optimized geometry, electronic properties, IR spectra and thermodynamics were calculated first. Their energetic parameters including density, heats of formation, detonation properties and impact sensitivity were extensively evaluated. These newly designed tetrazole-N-oxides exhibit moderate impact sensitivities, high density (up to 1.89 g cm−3), good heats of formation (468.59–944.64 kJ mol−1), and excellent detonation performance, which in some cases (D = 9.68 km s−1, P = 42.21 GPa; D = 9.66 km s−1, P = 42.41 GPa) outperform the current explosive benchmark HMX, making them promising candidates for new environmentally friendly high-energy density compounds. This functionalized tetrazole ring with the N–O moiety system results in a compromise between the desirable stabilities and high detonation properties, and thus may enhance future utilization in the design and synthesis of new energetic materials.

Graphical abstract: Computational insight into a new family of functionalized tetrazole-N-oxides as high-energy density materials

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 Sep 2019, accepted on 23 Sep 2019 and first published on 24 Sep 2019


Article type: Paper
DOI: 10.1039/C9NJ04524D
New J. Chem., 2019, Advance Article

  •   Request permissions

    Computational insight into a new family of functionalized tetrazole-N-oxides as high-energy density materials

    P. He, J. Han, J. Wu, H. Mei and J. Zhang, New J. Chem., 2019, Advance Article , DOI: 10.1039/C9NJ04524D

Search articles by author

Spotlight

Advertisements