Abstract: In modern searches for the structure of high-energy-density compounds with high operational, detonation, and physicochemical characteristics, a special place belongs to salts, which have a number of significant advantages over neutral compounds. The development of this area of HEDM is hampered by the lack of effective calculation schemes for estimating the enthalpy of formation DHf0 of salts, as a key parameter in assessing the prospects for their use. Based on the author’s method (MICCM), which is superior in accuracy to currently available calculation methods, the enthalpies of formation of various salts of nitrates and perchlorates for a promising class of high-energy amino-1,2,4-triazoles are calculated and the accuracy of calculations is estimated by other methods. Relationships between the thermochemical characteristics of salts depending on various cations are considered. Among the considered compounds, calculations of the enthalpies of salts of three amino-1,2,4-triazoles showed a significant discrepancy with the experimental data.

Cite: Khakimov D.V. , Pivina T.S.
Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts
Journal of Molecular Modeling. 2023. V.29. N3. 75 . DOI: 10.1007/s00894-023-05477-9 WOS Scopus OpenAlex

Identifiers:

Web of science:	WOS:000939938600002
Scopus:	2-s2.0-85148964593
OpenAlex:	W4321748644

Citing:

DB	Citing
OpenAlex	10
Web of science	10
Scopus	10

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