Theoretical study on the intermolecular interactions between energetic oxidizer and pyrazine-1, 4-dioxide

Based on density functional theory (DFT), the intermolecular interaction between two kinds of energetic oxidizer (ammonium perchlorate (AP) and ammonium dinitramide (ADN)) and pyrazine - 1, 4 - dioxide (PDO) was studied. Under the calculation level of B3LYP // 6-311++G**, three AP-PDO complexes and six ADN-PDO complexes were optimized to obtain their stable structures. Electron density topological analysis and reduced density gradient analysis were used to analyze the types of intermolecular interaction. The change of electrostatic potential (ESP) before and after the formation of the composite was compared, and the oxygen balance of the composite was analyzed at different molar ratios. The results show that both AP-PDO and ADN-PDO have hydrogen bonds and van der Waals interactions between the two compounds, and there was hope for the synthesis of cocrystallization. After the formation of the complex, the Vs, max of electrostatic potential was decreased compared with the simple substance. According to the oxygen balance performance, the optimal molar ratios of AP-PDO and ADN-PDO for cocrystal formation were 3:2 and 2:1, and the oxygen balance were -1.4 % and 0, respectively. The results are helpful for the application of cocrystallization technique in the field of ionic salt containing energy.