Theoretical investigation of (tetrazine-3,6diyl) dihydrazinecarboxamide-based high-nitrogen-containing energetic macromolecules

Abstract

Density-function-theory calculations were performed to find the performance of a series of 2,2’-(1,2,4,5-tetrazine-3,6diyl) dihydrazinecarboxamide-based nitrogen-rich macrocyclic compounds as an energetic plasticizer. Reliable methods have been used to predict energetic properties such as gas-phase and solid-phase heat of formation (HOF), density, detonation velocity, detonation pressure, explosive power, heat of combustion, heat of detonation, specific impulse, flame temperature, brisance, and sensitivity. All the designed macrocycles possess a nitrogen content of over 48%. The designed compounds show positive HOFs and high predicted densities ranging from 1.81[Formula: see text]g/cm3 to 1.86[Formula: see text]g/cm3. The predicted properties were compared with GAP, polyGLYN and their monomers which establish the designed macrocycles of interest for further investigations concerning their suitability as plasticizers in energetic formulations.