CAJ | 학술논문

量子化学%4,7-二硝基呋咱并[3,4-d]哒嗪%4,7-二硝基氧化呋咱并[3,4-d]哒嗪%5,8-二硝基哒嗪并[4,5-e][1,2,3,4-]四嗪 1 ,3-二氧化物%高能量密度化合物量子化學%4,7-二硝基呋偺併[3,4-d]噠嗪%4,7-二硝基氧化呋偺併[3,4-d]噠嗪%5,8-二硝基噠嗪併[4,5-e][1,2,3,4-]四嗪 1 ,3-二氧化物%高能量密度化閤物
양자화학%4,7-이초기부찰병[3,4-d]달진%4,7-이초기양화부찰병[3,4-d]달진%5,8-이초기달진병[4,5-e][1,2,3,4-]사진 1 ,3-이양화물%고능량밀도화합물
quantum chemistry%4,7-dinitrofurazano[3,4-d]pyridazine%4,7-dinitrofuroxano[3,4-d]pyridazine%5,8-dinitropyridazino[4,5-e][1,2,3,4]tetrazine 1,3-dioxide%high energy density compound

设计了3种二硝基芳杂环并哒嗪化合物：4，7-二硝基呋咱并[3，4-d]哒嗪（DNFP）、4，7-二硝基氧化呋咱并[3，4-d]哒嗪（DNFOP）和5，8-二硝基哒嗪并[4，5-e][1，2，3，4]-四嗪1，3-二氧化物（DNPTDO）。采用密度泛函理论的 B3LYP 方法在6-31G**基组水平上对3种化合物的构型进行了全优化，计算了 Wiberg 键级、键离解能（BDE）和静电势参数、理论密度和固相生成焓，用 Kamlet-Jacobs 公式和最小自由能法计算了爆速、爆压和能量特性。结果表明，DNFP 的键离解能为216．13 kJ/mol，密度为1．903 g/cm3，爆速为8811 m/s，爆压为36．27 GPa，未达到高能量密度化合物的标准；DNFOP 和 DNPTDO 的键离解能分别为80．37和208．59 kJ/mol，密度分别为1．939和1．942 g/cm3，爆速分别为9151和9235 m/s，爆压分别为39．54和40．30 GPa。DNFP、DNFOP 和 DNPT-DO 的理论比冲分别比 RDX 高97．6、120．6和140．6 N·s/kg。
설계료3충이초기방잡배병달진화합물：4，7-이초기부찰병[3，4-d]달진（DNFP）、4，7-이초기양화부찰병[3，4-d]달진（DNFOP）화5，8-이초기달진병[4，5-e][1，2，3，4]-사진1，3-이양화물（DNPTDO）。채용밀도범함이론적 B3LYP 방법재6-31G**기조수평상대3충화합물적구형진행료전우화，계산료 Wiberg 건급、건리해능（BDE）화정전세삼수、이론밀도화고상생성함，용 Kamlet-Jacobs 공식화최소자유능법계산료폭속、폭압화능량특성。결과표명，DNFP 적건리해능위216．13 kJ/mol，밀도위1．903 g/cm3，폭속위8811 m/s，폭압위36．27 GPa，미체도고능량밀도화합물적표준；DNFOP 화 DNPTDO 적건리해능분별위80．37화208．59 kJ/mol，밀도분별위1．939화1．942 g/cm3，폭속분별위9151화9235 m/s，폭압분별위39．54화40．30 GPa。DNFP、DNFOP 화 DNPT-DO 적이론비충분별비 RDX 고97．6、120．6화140．6 N·s/kg。
Three dinitro heteroaromatic ring-fused pyridazines,4,7-dinitrofurazano[3,4-d]pyridazine (DNFP),4,7-dinitrofuroxano[3,4-d]pyridazine (DNFOP)and 5,8-dinitropyridazino [4,5-e][1 ,2,3,4 ]tetrazine 1,3-dioxide (DNPTDO)were designed.On the basis of the stable geometries optimized at B3LYP/6-31G** theoretical level, the Wiberg bond order,bond dissociation energy (BDE),electrostatic potential,theoretical density and solid state phase heats of formation of title compounds were calculated at the same theoretical level.The detonation velocities (D),detonation pressures (p )and the performances of these compounds as monopropellants were predicted by Kamlet-Jacobs formula and the minimum free energy method,respectively.The results show that the BDE,ρ,D , and p of DNFOP are 80.37 kJ/mol,1.939 g/cm3 ,9 151 m/s,and 39.54 GPa,respectively,and the BDE,ρ,D ,and p of DNPTDO are 208.59 kJ/mol,1 .942 g/cm3 ,9 235 m/s,and 40.30 GPa,respectively,while DNFP presents relatively lower detonation velocity (8 811 m/s)and detonation pressure (36.27 GPa).As monopropellants,specific impulse of DNFP,DNFOP and DNPTDO are higher than that of RDX by 97.6,120.6 and 140.6 N·s/kg,respectively.