New nitrogen-rich heterocyclic compounds to build 3D energetic metal complexes

2-Hydroxymethyl-5-(2-hydroxymethyl-tetrazole-5-yl)-triazole (2) was designed and obtained in a good yield by the reaction of (tetrazol-5-yl)-triazole (1) with formaldehyde in the presence of 20% H2SO4. Three dimensional (3D) energetic metal complexes, sodium and potassium salts of 1 and 2 (3 and 4 for 1 and 5 and 6 for 2, respectively), were synthesized and thoroughly characterized. The crystal structures of 2-6 were confirmed by using single crystal X-ray diffraction. Because of the presence of hydroxymethyl in 2,5 and 6 formed fascinating 3D supramolecular network architectures, which show more remarkable closer packing and higher density than 3 and 4. All the compounds are insensitive to impact and friction, and exhibit high thermal stabilities. The Hirshfeld surface calculation reveals that2has strong intermolecular interactions. In these cases, the method of introducing hydroxymethyl into energetic nitrogen-rich heterocyclic compounds results in superior structure and performance.