Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts

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

“…However, the disadvantage of this method is the limited number of contributions (on the order of 20 contributions for anions and 20 for cations). We additionally proposed cationic contributions for aminotriazoles 34 and formamidines 35 and confirmed existing values for azides, nitrates, perchlorates and dinitramides. 30,43…”

“…However, the disadvantage of this method is the limited number of contributions (on the order of 20 contributions for anions and 20 for cations). We additionally proposed cationic contributions for aminotriazoles 34 and formamidines 35 and confirmed existing values for azides, nitrates, perchlorates and dinitramides. 30,43 Based on the obtained values of the enthalpies of formation, we propose the following anionic contributions for 1, 2 and 3, obtained from average values for salts with 7 cations: À186.88 kJ mol À1 , À188.93 kJ mol À1 and 137.57 kJ mol À1 , respectively.…”

“…The enthalpies of salt formation were calculated using the two methods mentioned above (Table 1). The choice of method and basis (see Methods section) is attributed to the experience of our previous works, 29,34,35 for which we screened a number of quantum chemistry methods for modeling the molecular structure and estimating the enthalpies of formation of polynitrogen compounds and found that the parameters of the cells and, accordingly, the energies of the crystal lattices were better predicted using our approach.…”

“…The enthalpies of sublimation of [AH] + [B] − salts and [A][HB] cocrystals were estimated by the corresponding predictive modeling of crystal lattices according to atom–atom potential method and the methodology presented in ref. 34 and 35.…”

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

“…The accuracy of determining the enthalpies of salt formation by MAIC is high, and usually the deviations from the experimental values do not exceed 5–10 kJ mol –1 . However, the disadvantage of the method is the limited number of contributions (on the order of 20 contributions for anions and 20 for cations); therefore, to perform calculations by this method, we developed the necessary contributions for aminotriazoles and formamidines and confirmed the effectiveness of these contributions for azides, nitrates, perchlorates, and dinitramides. , …”