Pyrimidines as isomer of pyrazines and less reported on the synthesis of energetic compounds using pyrimidines as the basic structural unit.The theoretical density,enthalpy of formation,detonation velocity,detonation pressure,thermal stability,chemical stability and impact sensitivity of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and 18 nitro- and amino-substituted pyrimidine energetic compounds were calculated and analyzed by the density functional method (DFT) under the basis was 6-311G* in order to investigate the relevant properties of the energetic compounds with the pyrimidine ring as the basic structural unit.The calculation shown that the theoretical density of pyrimidine containing energetic compounds was 1.688～1.93g/cm3,the solid phase enthalpy of formation (ΔH0s) was -60.80～515.67kJ/mol,the detonation velocity (D) was 6.60～8.77km/s,the detonation pressure (P) was 18.69～35.57GPa,the dissociation energy of the weakest bond (BDE) all were greater than 180kJ/mol.The sensitivity of target energetic compounds were measured by the electrostatic equilibrium coefficient in combination with the charge value of the nitro group.Based on the theoretical calculations,the compound molecules A3 and B13 with stability and sensitivity lower than TATB and detonation performance close to LLM-105 and the compound molecule B4 with sensitivity and detonation performance close to TATB were preferably selected to provide reliable theoretical predictions for the synthesis of pyrimidine energetic compounds.
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