Thermochemistry and crystal structure predictions of energetic derivatives of formamidine salts Full article
| Journal |
New Journal of Chemistry
ISSN: 1369-9261 , E-ISSN: 1144-0546 |
||
|---|---|---|---|
| Output data | Year: 2023, Volume: 47, Number: 7, Pages: 3535-3540 Pages count : 6 DOI: 10.1039/d2nj06270d | ||
| Authors |
|
||
| Affiliations |
|
Abstract:
The crystal structure of substituted formamidine salts has been modeled on the basis of a combination of quantum chemistry methods and atom–atom potentials. Based on the new author's method (MICCM) for calculating the enthalpies of formation of salts, which is based on the model of a cocrystal consisting of a mixture of cations and anions and a “quasi-salt” of the neutral components of the salt itself, the formation enthalpy is calculated as the average between the enthalpies of formation of these two structural components for salts various formamidines and the contributions of the corresponding cations to the calculation scheme are given. The results are in good agreement with the experimental data obtained by combustion calorimetry.
Cite:
Khakimov D.
, Pivina T.
Thermochemistry and crystal structure predictions of energetic derivatives of formamidine salts
New Journal of Chemistry. 2023. V.47. N7. P.3535-3540. DOI: 10.1039/d2nj06270d WOS Scopus OpenAlex
Thermochemistry and crystal structure predictions of energetic derivatives of formamidine salts
New Journal of Chemistry. 2023. V.47. N7. P.3535-3540. DOI: 10.1039/d2nj06270d WOS Scopus OpenAlex
Identifiers:
| Web of science: | WOS:000916014000001 |
| Scopus: | 2-s2.0-85147413933 |
| OpenAlex: | W4313528214 |