In order to study the effects of N-oxide on structure and performance, six categories of energetic compounds were systemically investigated. The results indicated that the C-C bonds in the rings were shortened, and the C-N bonds close to the N → O bond were elongated when N atoms was oxidized to form N → O bonds. N → O bonds can increase the densities of most categories of compounds, and the increment will increase with the number of N → O bonds. As to their detonation performances, almost all categories of compounds had an increased trend, except for some NO2-, NHNO2- and ONO2-substituted compounds. The contribution of 1,2,3,4-tetrazine and 1,2,4,5-tetrazine to performances was better than that of pyrazine and [1,2,5] oxadiazolo [3,4-b] pyrazine on the whole, and the groups, especially energetic groups, made a huge contribution to performance. When R was a NH2 or ONO2 group, all compounds had lower impact sensitivities, and thus represent candidates for novel energetic compounds. However, other than the sixth category of compounds, all compounds had higher impact sensitivities when R was a NO2 or NHNO2 group, and have little significance in application.
Keywords: Detonation performances; N-Oxides; Structures; Theoretical study.