Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials

A series of pyrimidine derivatives were constructed by replacing hydrogen atoms with nitro groups. To explore their thermal stability and kinetic stability, heat of formation (HOF) and dissociation energies (BDE) are calculated based on the density functional theory with the B3PW91/6-311+G(d,p)//MP2/6-311+G(d,p) method. Based on our calculations, all derivatives are confirmed stable enough to be synthesized in laboratory. To explore the detonation characters, the detonation velocity and detonation pressure are calculated by using the empirical Kamlet-Jacobs equation and good detonation parameters were confirmed for most of title molecules. Based on our calculations, four molecules (2,4,5,6-tetranitropyrimidine, 4,5,6-trinitropyrimidine, 2,4,6-trinitropyrimidine, 2,4,5-trinitropyrimidine ) are screened out as potential high-energy-density materials for further research.