Molecular design and properties of bridged energetic pyridines derivatives

摘要: A series of bridged pyridine-based energetic derivatives were designed and their geometrical structures, electronic heats formation, detonation properties, thermal stabilities, thermodynamic properties electrostatic potential fully investigated using density functional theory. The results show that the steric hindrance effect is a decisive factor for structural stability, formation intramolecular or intermolecular hydrogen bonds doesn't provide advantages to stabilize molecular structure, which was demonstrated by insertion 3,4,5-trinitro-1H-pyrazole, 3,4-dinitro-1H-pyrazol-5-amine, 3,5-dinitro-1H-pyrazol-4-amine 3-nitro-1H-1,2,4-triazol-5-amine. azide group azo bridge play an important role in improving materials. All molecules found have values ranging from 1.70 g cm−3 (E6, F6) 2.11 (D3), velocity 7.1 km s−1 (F1) 9.77 (D8), pressure 21.5 GPa 46.0 (D8). When p-π conjugation formed between nitrogen atom pyridine ring, bond atoms may be broken as trigger bond.