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Nitraminopirazoles energéticos multifuncionalizados y sus derivados iónicos: materiales de alta densidad de energía

Ping Yin¹, Damon A Parrish², Jean'ne M Shreeve¹

¹†Department of Chemistry, University of Idaho, Moscow, Idaho 83844-2343, United States.

Journal of the American Chemical Society

|March 26, 2015

Resumen

Los nuevos materiales energéticos basados en pirazol, incluidos los derivados iónicos de nitramina, muestran una alta densidad y un excelente rendimiento. Estos compuestos exhiben propiedades prometedoras para aplicaciones avanzadas de materiales energéticos.

Área de la Ciencia:

Ciencia de los materiales Ciencia de los materiales.
Química Química es la química.

Sus antecedentes:

Las estructuras de pirazol son andamios versátiles para el diseño de nuevos materiales.
Los materiales de alta densidad energética (HEDM) son cruciales para diversas aplicaciones, que exigen un mayor rendimiento y estabilidad.

Objetivo del estudio:

Para sintetizar y caracterizar una nueva familia de materiales ternaros de alta densidad de energía inducidos por enlaces de hidrógeno basados en el marco del pirazol.
Investigar el rendimiento energético, la estabilidad molecular y las características de seguridad de estos nuevos compuestos.

Principales métodos:

Cálculos computacionales usando Gaussian 03 para los calores de formación.
Cálculos de las propiedades energéticas utilizando EXPLO5 v6.01.01.
Medición de propiedades físicas tales como densidad y sensibilidad.

Principales resultados:

Se sintetizó con éxito una nueva serie de derivados iónicos basados en nitramina del pirazol.
El compuesto 4 (5-nitramino-3,4-dinitropirazol) exhibió una notable densidad medida de 1,97 g cm−3,3.
Varios derivados iónicos demostraron altas densidades (1.83-1.97 g cm−3), excelentes parámetros de detonación (P: 35.6-41.6 GPa, vD: 8880-9430 m s−1) y sensibilidades aceptables (IS: 4-30 J, FS: 40-240 N).

Conclusiones:

Los compuestos basados en pirazol desarrollados representan una nueva clase prometedora de materiales de alta densidad energética.
Las interacciones de enlace de hidrógeno de nitramino son efectivas en el diseño de materiales energéticos avanzados con propiedades superiores.
Estos materiales tienen un potencial significativo para futuras aplicaciones que requieren alto rendimiento y estabilidad.

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