Substituted tetrazoles with N-oxide moiety: critical assessment of thermochemical properties

Modeling of the structure of molecules and simulation of crystal structure followed by the calculation of the enthalpies of formation for 21 salts of three high-energy tetrazole 1N-oxides: 5-nitro-1-hydroxy-1H-tetrazole 1a-1g, 5-trinitromethyl-1-hydroxy-1H-tetrazole 2a-2g and 6-amino-3-(1-hydroxy-1H-tetrazol-5-yl)-1,2,4,5-tetrazine 1,5-dioxide 3a-3g was performed. The methods of quantum chemistry and the method of atom-atom potentials were used. Structural search for optimal crystal packings was carried out in 11 most common space symmetry groups. The enthalpies of formation were obtained and analyzed using two different approaches: VBT and MICCM methods, which allowed to evaluate the quality of these calculation methods. In addition, the results obtained indicate high values of thermochemical characteristics for some of the considered compounds, which have a positive effect on their explosive properties and unveil their future application potential.