Two Novel CL-20
Cocrystals with Different Performances
Obtained by Molecular Similarity Combined with Hydrogen Bonding Pairing
Energy: An Effective Strategy to Design and Screen Energetic Cocrystals
posted on 2024-02-17, 14:06authored byShen Qiao, Hongzhen Li, Yu Liu, Shi Huang, Qi Zhang, Zongwei Yang
The development of energetic cocrystals currently faces
a significant
challenge in effectively screening cocrystals. In this study, a simple
and effective method was utilized to evaluate the possibility of cocrystal
formation between CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane)
and azole isomers. This method combined molecular similarity with
the hydrogen bonding pairing energy. As a result, two novel CL-20
energetic cocrystals, namely, (1) 1:2 CL-20/3,4-MDNP (1-methyl-3,4-dinitropyrazole)
and (2) 2:1 CL-20/3,5-MDNP (1-methyl-3,5-dinitropyrazole), were successfully
prepared through solvent evaporation. It is worth noting that cocrystal
2 exhibits desirable safety and detonation properties, making it a
potential high-energy insensitive explosive substitute for RDX (1,3,5-trinitro-1,3,5-triazacyclohexane).
Additionally, this work provides a simple and feasible method for
rapidly screening energetic cocrystals and simultaneously offers further
insights into the design and formation mechanism of energetic cocrystals.