Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 19, 2024

While the effect of isomerism on properties energetic molecules has long been recognized, use this phenomenon to deliberately improve performance materials now approached. Here, we report development effective protocols for preparation isomeric compounds with a furazan-triazole-pyrazole framework, which differ in binding points these subunits and position nitro group. The two synthesized isomers readily form X-ray quality crystals solvates DMSO water, but only one isomer was able give unsolvated crystals. Significant differences molecular geometry noncovalent interactions due solvent incorporated into crystal lattice are highlighted. ambiguity evaluating structure–property relationships single compound from data its solvate is demonstrated. first time, 3-(5-(5-(3,4-dinitro-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl)-4-nitrofurazan (6), greater interest because, unlike other isomer, it not hygroscopic higher density. Isomer 6 shock sensitivity detonation velocity similar those RDX, more thermally stable insensitive friction.

Язык: Английский