Theoretical Studies on an Energetic Material: Di-s-Tetrazine Derivatives

Computations by density functional theory (DFT) method were performed on a series of di-s-tetrazine derivatives with different substituents and linkages. The heat of formation (HOF) was predicted by designed isodesmic reaction. The results illustrated that introductions group –N 3 or –N=N– could augment the HOF extremely. The crystal structures were obtained by molecular mechanics methods with dreiding force field. Detonation performance was evaluated by using the Kamlet-Jacobs based on the calculated density and HOF. It was found that –ONO 2 , –NF 2 , –NH–NH– and –N=N– groups were effective to enhance the detonation performance of these derivatives. Seven compounds were screened as the potential candidates for high energy density materials.