Synthesis of new high energy molecules: Focus on one tetrazole derivative and generation of new structures

Abstract. One of the major challenges in the chemistry of high energetic molecules is to find a substance with higher performances than current explosives. The latters, commonly used in civilian and military applications, are appreciated for their stability, ease of processing, and energetic features. However, with the development of new types of weapons and missiles, customers in the defense industry are looking for materials that surpass the current technologies by using original functional energetic molecules exhibiting increased key performance indicators. Also, by pushing the limits of modern weapons (speed of missiles, depth of submarines…), the new molecules should be more insensitive to external stresses than currently used explosives. In this work, the synthesis of the N,N′-bis((1H-tetrazol-5-yl)methyl)nitramide (BTMNA) suggested by Shreeve et al. in 2021 will be studied more carefully with a focus on the zinc-tetrazolate intermediate that has not been described previously in the literature. Sensitivity data and a suggested structure and mechanism for the intermediate will be provided as well as the challenges tackled during the scale-up of the synthesis. Another way to find new, insensitive and highly performant molecules is to use Artificial Intelligence (AI) not only to evaluate the energetic performances of molecules but also to generate innovative structures. Using databases and a set of performance and structural criteria, new molecules could be expected and the ultimate goal is to find a simple synthetic route for the most interesting ones.