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

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