Density functional theory (DFT) has been carried out to predict some possible decomposition pathways of polynitrotriprismanes C6H6-n (NO2)n (n = 2, 4, 6) at B3LYP/6-31 + G (d, p) level. The calculated results (BDE298) suggest that the most preferred dissociation reaction for these compounds involves an initial rupture of C–C bond in the triprismane cage skeleton, followed by an opening of the second C–C bond of the intermediate to form nitro Dewar benzene, which has a similar reaction pathway as that of octanitrocubane. In addition, the predi...
