Enthalpies of Formation of Bistetrazole Dioxides in the Question: Computer Simulation for the Answer

Abstract

The thermochemical characteristics of bistetrazole dioxide salts with 7 cations were calculated for various arrangements (1.1; 1.2, and 2.2) of N-oxide groups. The volume-based thermodynamics method, the additive method (Method of Adding of Ions Contributions), and the method for determining the enthalpy of salt formation by mixing the ionic and neutral components of enthalpy (MICCM) were used, the latter of which is in good agreement with the experimental data and gives the best calculated results compared to other methods known in the literature. For an additive approach to estimating the enthalpies of salt formation, the corresponding contributions of anions have been developed, which enables a significant expansion of the range of salts currently available for calculations. The methods of quantum chemistry and atom−atom potentials were used to simulate the crystal lattices of individual compounds and cocrystals in the 11 most frequently implemented space groups for subsequent use of these results in calculations by the MICCM method. Possible previously unknown polymorphic structures of bistetrazole dioxide salts are predicted.