Abstract:The optimized structure, HOMO-LUMO orbital, molecular surface electrostatic potential (ESP), and thermal stability (BDE) of 30 bridged bifurazan derivatives (BDFD) were investigated by B3LYP/6-311+G* method. And we also evaluated some energy parameters including heat of formation (HOF), density (ρ), detonation velocity (D), detonation pressure (P), and impact sensitivity (h 50% ) in detail. In terms of the compounds in this series: Coordination oxygen is beneficial for obtaining good density and oxygen balance… Show more
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