中文摘要：

进一步测试 polynitriprismanes 是否能够是潜在的高精力密度材料(HEDM ) ，广泛的理论计算被执行在一系列 polynitrotriprismanes (PNNP ) 上调查：C6H6n (NO2 ) n (n=16 ) 。形成(HOF ) 的热，紧张精力(SE ) ，和 disproportionation 精力(DE ) 用 B3LYP/6-311+G 被获得(2df， 2p )// B3LYP/6-31G * 由分别地设计不同 isodesmic 反应的方法。PNNP 的爆炸性质被著名 KAMLET-JACOBS 方程获得，用预言的密度() 由蒙特卡罗方法和 HOF 获得了。他们作为组 n 从 1 ～ 6 改变的 nitro 的数字增加，这被发现，并且有 n4 的 PNNP 有优秀爆炸性质。相对稳定性和 PNNP 的热分解机制被计算契约分离精力(BDE ) 评估。BDE 的比较建议那破裂 C-C 契约是为 PNNP 的 thermolysis 的扳机。为 C-C 债券(88.5 kJ/mol ) 的劈开的计算 BDE 进一步证明仅仅 hexa-nitrotriprismane 能被认为是 HEDM 的目标。

英文摘要：

To further test whether polynitriprismanes are capable of being potential high energy density materials （HEDMs）, extensive theoretical calculations were carried out to investigate on a series of polynitrotriprismanes （PNNPs）： C6H6-.（NO2）. （n=1-6） Heats of formation （HOFs）, strain energies （SE）, and disproportionation energy （DE） were obtained using B3LYP/6-311＋G（2df, 2p）//B3LYP/6-31G＊ method by designing different isodesmic reactions, respectively. Detonation properties of PNNPs were obtained by the well-known KAMLET-JACOBS equations, using the predicted densities （p） obtained by Monte Carlo method and HOFs. It is found that they increase as the number of nitro groups n varies from 1 to 6, and PNNPs with n〉4 have excellent detonation properties The relative stability and the pyrolysis mechanism of PNNPs were evaluated by the calculated bond dissociation energy （BDE）. The comparison of BDE suggests that rupturing the C--C bond is the trigger for thermolysis of PNNPs. The computed BDE for cleavage of C--C bond （88.5 kJ/mol） further demonstrates that only the hexa-nitrotriprismane can be considered to be the target of HEDMs.