期刊
CRYSTAL GROWTH & DESIGN
卷 18, 期 1, 页码 219-224出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.7b01126
关键词
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资金
- NSF [CHE-0840456]
- Army Research Office (ARO) in the form of a Multidisciplinary University Research Initiative (MURI) [W911NF-13-1-0387]
- Rackham Merit Fellowship Program
Cocrystallization of energetic materials has emerged as a strategy to modulate properties through directed selection of coformers. Here, the cocrystallization of a high-nitrogen energetic material, 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-s-tetrazine (BTATz), is detailed. The utility of electrostatic potential maps to predict the behavior of coformers with BTATz is demonstrated as well as a critical requirement for regions of sufficiently negative electrostatic potential on the coformer (V-s,V-min). Cocrystal structures are compared to the solvent-free structure of BTATz, determined here for the first time. The new materials exhibit good thermal stability (>200 degrees C) and are insensitive to impact. Cocrystallization of BTATz demonstrates the capability of high-nitrogen energetic materials to form multicomponent crystal systems and reaffirms the ability of coformers to modulate energetic performance.
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