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以CN,NC,ONO2,N3,NH2,N2H,NHNH2,N4H和N4H39种含氮高能基团为取代基,分别取代2,4,6,8,10,12-六氮杂异伍兹烷(IW)中亚氨基的6个H原子所形成的9种六氮杂异伍兹烷衍生物作为研究目标分子.运用密度泛函理论,在B3LYP/6-31G**水平上求得了它们的分子几何构型、电子结构、解离能(BDE)及IR谱等信息,并设计等键反应计算了生成热(?fH).基于统计热力学原理计算拟合了100～1200K温度范围内体系的热力学函数,利用Kamlet-Jacobs方程估算了它们的爆轰性能.研究结果表明,9种六氮杂异伍兹烷衍生物存在两种可能的热解引发类型.在衍生物HNiIW,HBDAIW和HBAIW中,可能的热解引发键是取代基内部的化学键,而其余衍生物的热解引发键则可能是骨架N与取代基R之间N—R键.另外,硝酸酯基(ONO2)取代所得化合物HNiIW的密度ρ、爆速D及爆压p分别为1.998g?cm-3,9.71km?s-1和44.47GPa,完全达到高能量密度化合物(HEDC)的基本要求,且优于已应用的HNIW,有望成为新型的HEDC.
N, N, NH2, N2H, NHNH2, N4H and N4H were used as the substitutes for the nitrogen-containing high energy groups to replace 2,4,6,8,10,12-hexaazaisowurtzitane (IW ) Of 6 H atoms of 6-membered hexaazaisowurtzitane derivatives were used as target molecules.Using density functional theory, their molecular geometries were obtained at B3LYP / 6-31G ** level Type structure, electron structure, dissociation energy (BDE) and IR spectrum were calculated, and the formation heat (f fH) was calculated based on the isokinetic reaction. Based on the statistical thermodynamics principle, the thermodynamic function of the system fitting in the temperature range of 100 ~ Their detonation properties were estimated by the Kamlet-Jacobs equation.The results show that there are two possible pyrolysis initiation types for the nine kinds of hexaazaisowurtzitane derivatives.The possible heats in the derivatives HNiIW, HBDAIW and HBAIW The de-initiating bond is the chemical bond inside the substituent, whereas the pyrolytic initiating bond of the remaining derivatives may be the N-R bond between the backbone N and the substituent R. In addition, the density ρ of the resulting compound HNiIW is replaced by a nitrate group (ONO2) , The detonation velocity D and the explosion pressure p are 1.998g? Cm-3, 9.71km? S-1 and 44.47GPa, respectively, which fully meet the basic requirements of high energy density compound (HEDC) Seeking, and better than the HNIW has been applied, is expected to become a new type of HEDC.