The novel compound dimethylamine-5,5′-bistetrazole-1,1′-diolate: crystal structure, thermal investigation, safety evaluation and theoretical studies

The crystal of dimethylamine 5,5′-bistetrazole-1,1′-diolate, one possibly unknown intermediate in the production of the famous high energy insensitive explosive TKX-50, was easily prepared from the precursor of TKX-50 and solvent media and characterized by single-crystal X-ray analysis. In addition, the thermal behavior, and safety parameters of DMA-BTO were investigated, which will offer an important message for the production and application of TKX-50. Finally, the stabilization energy E⁽²⁾, molecular electrostatic potential, HOMO-LUMO energy gaps and Mulliken charge distributions were calculated using Gaussian 09 at the B3LYP/6-311G(d,p) level.