Computational Design of Novel Energetic Materials: Dinitro-bis-triazolo-tetrazine

The quantum-chemical computational methods are used to design a new highly energetic heterocyclic molecule DNBTT, 2,7-dinitro-4 H,9 H -bis([1,2,4]triazolo)[1,5-b:1′,5′-e][1,2,4,5]tetrazine. We analyze and predict the structure and a range of its properties. DNBTT has high energy content (i.e., high performance) and exhibits a high stability (i.e., low sensitivity) due to two triazole rings connected via a central tetrazine ring. A relatively high activation barrier needs to be overcome to trigger the thermal decomposition of DNBTT, indicating that the sensitivity of DNBTT is on par with (or better than) the benchmark stability of TATB. Additionally, decomposition chemistry can be controlled optically or electronically. Thus, it is expected that DNBTT is an excellent candidate energetic substance with low sensitivity and high performance and is attractive on its own or as a component in composite energetic formulations to improve their properties.