Liu X.-F.,Unit 96657 of PLA |
Liu H.-Q.,Beijing Technology and Business University |
Chen G.-D.,Unit 96657 of PLA
Binggong Xuebao/Acta Armamentarii | Year: 2012
The heats of formation (HOFs) were calculated for a series of polynitroprismanes, C6H6-n(NO2)n (n=1-6), by using density functional theory (DFT) with 6-31G** basis set. Prismane C6H6-D3h was chosen as a reference compound in the process of designing isodesmic reactions. The relationship between HOF and the molecular structure was discussed. The relative stabilities of the title compounds were discussed in terms of the calculated HOFs. The explosive speed and explosive pressure of these polynitroprismanes were also discussed. The results provide useful information for the molecular design of novel high energy density materials (HEDMs), and these compounds may be used as HEDMs.