Theoretical study on polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compounds.

The B3PW91/6-31G** theoretical method was carried out to optimize the structure of 12 polynitro imidazo [4,5-e] oxadiazolo [3,4-b] pyrazine compounds (two structural type). The influence of nitro groups on the structure, oxygen balance, density, heat of formation, detonation performances, and charge were investigated. The results showed that the oxygen balance, density, heat of formation, detonation velocity, detonation pressure, and detonation heat increased with different relationships when the number of nitro groups increased. The contribution of the dinitroethylene group to energy was greater than that of the nitroimino group. On the whole, the sensitivity of all compounds increased with the number of -NO groups, and the second type of compound is more sensitive because of more nitro groups. The alkaline of the amine will decrease with the increasing number of -NO groups, and nitrification action will become more difficult. Graphical abstract Polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compoundsᅟ.