Three series of novel furazano-[3,4-d]-pyridazine-based fused-ring compounds were designed,and their structures and performance were studied by density functional theory (DFT) at B3LYP/6-311g(d,p) level.Detonation performance was estimated by Kamlet-Jacobs equations.The results show that the compounds of A and B series exhibit good coplanarity and their dihedral angles vary within ± 5°,but the coplanarity of C series was particularly damaged because of electron-withdrawing effect of more functional groups.Otherwise,all designed nitro-containing compounds possess high densities (1.896-2.153 g/cm3),detonation velocities (8.55-9.98 km/s) and detonation pressures (33.70-48.90 GPa) compared with RDX and HMX.As the number of nitro-containing groups increases,the densities,detonation performance and specific impulse (Isp) and impact sensitivities gradually increase (the trend of detonation performance is contrary for N3-substituted compounds),but the heats of formation (HOFs),bond dissociation energies (BDEs),band gaps (AE),and electric spark sensitivities (EEs) gradually decrease (the trend of HOFs and EEs is contrary for N3-substituted compounds).Otherwise,these functional groups decrease molecular stabilities in the order of-ONO2 ＞-C(NO2)3 ＞-CF(NO2) 2 ＞-NO2 ＞-N3.Four kinds of NO2-replaced(A1,B1 and C1) and CF(NO2)2-substituted (A3) fused-ring compounds have the potential to become high-energy density materials (HEDMs).%基于密度泛函理论,在B3LYP/6-311g(d,p)水平下,设计了3组新型呋咱并哒嗪基稠环化合物,对其结构和性能进行研究,并使用Kamlet-Jacobs计算其爆轰性能.结果表明,A组和B组化合物具有较好的共面性并且二面角变化范围为±5°,但C组化合物由于更多官能团间的排电子效应使得其共面性被严重损害;另外,与RDX和HMX相比,所有设计化合物均具有较高的密度(1.896～2.153g/cm3)、爆速(8.55～9.98 km/s)和爆压(33.70～48.90GPa);随所含硝基官能团数目的增加,对应化合物的密度、爆轰性能(N3取代化合物爆轰性能变化趋势相反),比冲和撞击感度逐渐增加,但其生成焓、键离解能、带宽和电火花感度逐渐减小(N3.取代化合物的生成焓和电火花感度变化趋势相反);另外,这些官能团降低分子稳定性的顺序为:-ONO2＞-C(NO2)3＞-CF(NO2)2＞-NO2＞-N3;NO2取代(A1,B1和C1)和CF(NO2)2取代(A3)4种稠环化合物有潜力成为高能密度材料.
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