Computational study on all possible diamino- dinitropyrimidines and their mono and dioxide derivtives

摘要

Diamino-dinitropyrimidines and their mono and dioxidized products have been subjected to theoretical analysis at the level of density functional theory with the application of B3LYP/6-31G(d,p) method of theory. The electronic energies and the NICS data have been considered in order judge the stabilities of the systems. 4,6-diamine-2,5-dinitropyrimidine 11, 2,6-diamino-4,5-dinitropyrimidine-l-oxide 8a and 2,4-diamino-5,6-dinitropyrimidine-1,3-dioxide 8c are calculated to be the most stable structures among pyrimidines, mono and dioxide derivatives, respectively. As these compounds are potential high energy density materials, their detonation parameters have also been reported herein, together with bond dissociation energies regarding to homolytic bond dissociation of the C-NO2 bond. The reported data suggest that these compounds (8-11b) are all possible potential candidates for insensitive but effective explosive materials.