Chemistry and thermal decomposition of trinitropyrazoles

Chemistry and thermal decomposition of trinitropyrazoles Full article

Journal

Journal of Thermal Analysis and Calorimetry
ISSN: 1388-6150 , E-ISSN: 1572-8943

Output data

Year: 2011, Volume: 105, Number: 2, Pages: 509-516 Pages count : 8 DOI: 10.1007/s10973-010-1213-y

Authors

Dalinger Igor ¹ , Shevelev Svyatoslav ¹ , Korolev Vyacheslav ¹ , Khakimov Dmitriy ¹ , Pivina Tatyana ¹ , Pivkina Alla ² , Ordzhonikidze Olga ² , Frolov Yuriy ²

Affiliations

1	Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky pr. 47, Moscow, Russia, 119991
2	Semenov Institute of Chemical Physics, Russian Academy of Science, Kosygin st. 4, Moscow, Russia, 119991

New energetic compounds-3,4,5-1H-trinitropyrazole (TNP), 1-methyl-3,4,5-1H-trinitropyrazole (MTNP) and ammonium 3,4,5-1H-TNP have been synthesized and characterized by thermal analysis. These new compounds can be considered as promising since the high heat of formation for them. To estimate the process of their thermal decomposition, the original technique for computer simulation was used. We generated the models for the mechanisms of thermal decay of synthesized compounds which allowed obtaining comprehensive spectrum of transformations of intermediates on the way to the final products of thermolysis. The preferred pathways were determined based on the results of activation energy (E a) calculations (DFT 6-311++G** method) of thermal decay reactions for each generated pathways. The thermal decomposition has been studied also experimentally by thermogravimetry (TG) and differential scanning calorimetry. Kinetic parameters of thermolysis were evaluated by model-free and -fitting methods using TG data. Model-free method has given not reliable data for TNP and MTNP compounds, whereas model-fitting yields kinetic equations with the good correlation with experimental TG data.

Dalinger I. , Shevelev S. , Korolev V. , Khakimov D. , Pivina T. , Pivkina A. , Ordzhonikidze O. , Frolov Y.
Chemistry and thermal decomposition of trinitropyrazoles
Journal of Thermal Analysis and Calorimetry. 2011. V.105. N2. P.509-516. DOI: 10.1007/s10973-010-1213-y WOS Scopus OpenAlex

Web of science:	WOS:000293213000018
Scopus:	2-s2.0-80052603541
OpenAlex:	W1970504866

DB	Citing
OpenAlex	36
Scopus	40
Web of science	35