Energetic tetrazoles and their rare 2N-oxides: Investigation of thermochemical properties

Energetic tetrazoles and their rare 2N-oxides: Investigation of thermochemical properties Full article

Journal

New Journal of Chemistry
ISSN: 1369-9261 , E-ISSN: 1144-0546

Output data

Year: 2025, Volume: 49, Number: 22, Pages: 9389-9394 Pages count : 6 DOI: 10.1039/d5nj01150g

Authors

Khakimov Dmitry V. ¹ , Svitanko Igor V. ^2,1 , Fershtat Leonid L. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
2	HSE University, 101000 Moscow, Russian Federation

Based on the models of predicted crystal packings of salts for nitro and trinitro-substituted tetrazoles using the author's approach of lattice energy mixing, their formation enthalpies were obtained. It was shown that the transition to N-oxides slightly (21–25 kJ mol−1) reduces the formation enthalpy, but can greatly increase the density characteristics. An analysis was carried out to compare the thermochemical characteristics of salts obtained on the basis of crystal packings of calculated and experimental X-ray structural data. The obtained anionic contributions of tetrazoles can be used for calculations of various salts using the additive method.

Khakimov D.V. , Svitanko I.V. , Fershtat L.L.
Energetic tetrazoles and their rare 2N-oxides: Investigation of thermochemical properties
New Journal of Chemistry. 2025. V.49. N22. P.9389-9394. DOI: 10.1039/d5nj01150g WOS Scopus OpenAlex

Web of science:	WOS:001490305900001
Scopus:	2-s2.0-105007503194
OpenAlex:	W4410371023

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