Abstract
Theoretical design of molecular hybrids of 2-(dinitromethylene)-1,3-diazacyclopentane (DNDZ) (a derivative of FOX-7) was done by linking the DNDZ to known energetic materials via a -CH2- chain. A total of 12 novel molecular hybrids of DNDZ were designed, and their performance parameters were studied computationally. All the calculations for the molecules were done successfully to obtain these properties, which were further compared with DNDZ and RDX. Molecule 1, a hybrid of DNDZ and 2,3,4,5-tetranitro-1H-pyrrole, performed way better than the rest of the molecules and even better than DNDZ and RDX. As much as this molecule has the best detonation parameter, it is very sensitive to impact with the calculated impact sensitivity (IS) of 6 J. Molecule 12 has detonation performance better than all the molecules except molecule 1, and it has a good balance between detonation performance and impact sensitivity as compared to molecule 1.
