Autocatalytic decomposition of energetic materials: interplay of theory and thermal analysis in the study of 5-amino-3,4-dinitropyrazole thermolysis-Reference-Cited by-同舟云学术

Autocatalytic decomposition of energetic materials: interplay of theory and thermal analysis in the study of 5-amino-3,4-dinitropyrazole thermolysis

Published:2022 Issue:26 Volume:24 Page:16325-16342
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Muravyev Nikita V.¹^ORCID,Gorn Margarita V.²³^ORCID,Melnikov Igor N.¹^ORCID,Monogarov Konstantin A.¹^ORCID,Korsunskii Boris L.¹,Dalinger Igor L.⁴,Pivkina Alla N.¹^ORCID,Kiselev Vitaly G.¹²³^ORCID

Affiliation:

1. Semenov Federal Research Center for Chemical Physics RAS, 4 Kosygina Str., 119991 Moscow, Russia

2. Novosibirsk State University, 1 Pirogova Str., 630090 Novosibirsk, Russia

3. Institute of Chemical Kinetics and Combustion SB RAS, 3 Institutskaya Str., 630090 Novosibirsk, Russia

4. Zelinsky Institute of Organic Chemistry RAS, 47 Leninsky Ave., 119991 Moscow, Russia

Abstract

Autocatalytic decomposition kinetics of 5-amino-3,4-dinitropyrazole, a promising energetic material, was modeled by novel advanced kinetic models and rationalized on a molecular level using reliable quantum chemical calculations (CCSD(T)-F12 and DLPNO-CCSD(T)).

Funder

Russian Science Foundation

Russian Foundation for Basic Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04663B

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