Theoretical studies on mononitro, dinitro, and trinitro derivatives of 1-aminoimidazole

摘要

Molecular structures and chemical properties of mononitro, dinitro, and trinitro derivatives of 1-aminoimidazole have been investigated at high levels of density functional theories. Heat of formation, density, explosive performances and impact sensitivities have been estimated at the global minimum of potential energy surface by following the scheme developed by one of the authors (S. G. Cho). As more nitro groups are introduced, the explosive performances of 1-aminoimidazole derivatives are enhanced, while the impact sensitivity becomes more sensitive. According to our two-dimensional plot between explosive performance and impact sensitivity, 1-aminodinitroimidzole isomers appears to have a potential to be good candidates for insensitive explosives, and 1-aminotrinitroimidazole may become a powerful explosive molecule whose behavior is quite close to HMX.