Quantum chemical modeling of the thermochemical characteristics and acidity of polynitroazole salts Full article
| Journal |
Computational and Theoretical Chemistry
ISSN: 2210-2728 , E-ISSN: 2210-271X |
||
|---|---|---|---|
| Output data | Year: 2015, Volume: 1063, Pages: 24-28 Pages count : 5 DOI: 10.1016/j.comptc.2015.03.017 | ||
| Authors |
|
||
| Affiliations |
|
Abstract:
The thermochemical characteristics and acidity of polynitroazole ammonium salts were investigated. The Glasser–Jenkins method was modified with a view to estimate enthalpies of formation, which significantly improved the accuracy of calculations. A new modeling procedure for combustion enthalpies of polynitroazole salts with a computational error below 3% was developed. The acidity of a few polynitroazoles in water was computed and a lack of correlation between their acidity and the enthalpy of salt formation was revealed.
Cite:
Khakimov D.
, Dalinger I.
, Pivina T.
Quantum chemical modeling of the thermochemical characteristics and acidity of polynitroazole salts
Computational and Theoretical Chemistry. 2015. V.1063. P.24-28. DOI: 10.1016/j.comptc.2015.03.017 Scopus OpenAlex
Quantum chemical modeling of the thermochemical characteristics and acidity of polynitroazole salts
Computational and Theoretical Chemistry. 2015. V.1063. P.24-28. DOI: 10.1016/j.comptc.2015.03.017 Scopus OpenAlex
Identifiers:
| Scopus: | 2-s2.0-84928592176 |
| OpenAlex: | W2069887721 |