Computational Study on All Possible Diamino-Dinitropyrimidines and Their Mono- and Dioxide Derivatives

Diamino-dinitropyrimidines and their mono-and dioxidized products were subjected to theoretical analysis at the level of density functional theory with the application of the B3LYP/6-31G(d,p) method of theory. The electronic energies and the nucleous-independent chemical shift (NICS) data were considered in order judge the stabilities of the systems. 4,6-Diamino-2,5-dinitropyrimidine (11), 2,6-diamino-4,5-dinitropyrimidine-1-oxide (8a), and 2,4-diamino-5,6-dinitropyrimidine-1,3-dioxide (8c) were calculated to be the most stable structures among pyrimidines and mono-and dioxide derivatives, respectively. Because these compounds are potential high-energy-density materials, their detonation parameters are also reported herein, together with bond dissociation energies regarding homolytic bond dissociation of the C-NO2 bond.