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

• DOI: 10.1021/acs.jced.4c00026
• Publication Date: 2024-03-14T14:54:10Z
• Authors: Dmitry V. Khakimov; Leonid L. Fershtat; Tatyana S. Pivina

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