Issue 5, 2019

Customization of the molecular structure to modulate the crystal packing style of energetic materials

Abstract

The crystal packing style of energetic compounds has a significant impact on their safety. Herein, using Multiwfn, the interactions of ANPZ (2,6-diamino-3,5-dinitropyrazine) and DMDNP (2,6-dimethoxyl-3,5-dinitropyrazine), having the same dinitro-pyrazine ring with different crystal packing styles, were visualized to investigate the assembly of the corresponding crystal packing styles. Via the customization of the molecular structure, A1 and A2 compounds were synthesized to regulate the interactions to achieve the other two crystal packing styles. To further utilize this strategy and balance the contradiction between the energy content and safety of the energetic materials, the compound A3 was customized by the addition of an N–O group into the structure of A1. The crystal was modulated into a more impact-insensitive packing style while maintaining similar energy content as that in A1. All these results confirm that this strategy can be utilized to design and synthesize novel insensitive energetic materials.

Graphical abstract: Customization of the molecular structure to modulate the crystal packing style of energetic materials

Supplementary files

Article information

Article type
Paper
Submitted
11 Apr 2019
Accepted
02 Jul 2019
First published
03 Jul 2019

Mol. Syst. Des. Eng., 2019,4, 1032-1038

Customization of the molecular structure to modulate the crystal packing style of energetic materials

Q. Huang, Z. Guo, L. Liao, S. Hao, F. Nie and H. Li, Mol. Syst. Des. Eng., 2019, 4, 1032 DOI: 10.1039/C9ME00051H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements