Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials

Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-2...

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Autores principales:	Jing Zhou, Chongmin Zhang, Huan Huo, Junlin Zhang, Zihui Meng, Tao Yu, Yingzhe Liu, Xiaolong Fu, Lili Qiu, Bozhou Wang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	dinitropyrazole mechanism ReaxFF force field thermal decomposition trimerization Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/65e4574d0bc14eb8b62176b1a75ad727
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id	oai:doaj.org-article:65e4574d0bc14eb8b62176b1a75ad727
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spelling	oai:doaj.org-article:65e4574d0bc14eb8b62176b1a75ad7272021-11-25T18:29:04ZComparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials10.3390/molecules262270041420-3049https://doaj.org/article/65e4574d0bc14eb8b62176b1a75ad7272021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/7004https://doaj.org/toc/1420-3049Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-226). Both the experimental and theoretical results proved the active aromatic N-H moiety would cause incredible variations in the physicochemical characteristics of the obtained energetic materials. Thermal behaviors and kinetic studies of the two related dinitropyrazole-based energetic structures showed that impressive thermal stabilization could be achieved after the trimerization, but also would result in a less concentrated heat-release process. Detailed analysis of condensed-phase systems and the gaseous products during the thermal decomposition processes, and simulation studies based on ReaxFF force field, indicated that the ring opening of LLM-116 was triggered by hydrogen transfer of the active aromatic N-H moiety. In contrast, the initial decomposition of LLM-226 was caused by the rupture of carbon-nitrogen bonds at the diazo moiety.Jing ZhouChongmin ZhangHuan HuoJunlin ZhangZihui MengTao YuYingzhe LiuXiaolong FuLili QiuBozhou WangMDPI AGarticledinitropyrazolemechanismReaxFF force fieldthermal decompositiontrimerizationOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 7004, p 7004 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	dinitropyrazole mechanism ReaxFF force field thermal decomposition trimerization Organic chemistry QD241-441
spellingShingle	dinitropyrazole mechanism ReaxFF force field thermal decomposition trimerization Organic chemistry QD241-441 Jing Zhou Chongmin Zhang Huan Huo Junlin Zhang Zihui Meng Tao Yu Yingzhe Liu Xiaolong Fu Lili Qiu Bozhou Wang Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
description	Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-226). Both the experimental and theoretical results proved the active aromatic N-H moiety would cause incredible variations in the physicochemical characteristics of the obtained energetic materials. Thermal behaviors and kinetic studies of the two related dinitropyrazole-based energetic structures showed that impressive thermal stabilization could be achieved after the trimerization, but also would result in a less concentrated heat-release process. Detailed analysis of condensed-phase systems and the gaseous products during the thermal decomposition processes, and simulation studies based on ReaxFF force field, indicated that the ring opening of LLM-116 was triggered by hydrogen transfer of the active aromatic N-H moiety. In contrast, the initial decomposition of LLM-226 was caused by the rupture of carbon-nitrogen bonds at the diazo moiety.
format	article
author	Jing Zhou Chongmin Zhang Huan Huo Junlin Zhang Zihui Meng Tao Yu Yingzhe Liu Xiaolong Fu Lili Qiu Bozhou Wang
author_facet	Jing Zhou Chongmin Zhang Huan Huo Junlin Zhang Zihui Meng Tao Yu Yingzhe Liu Xiaolong Fu Lili Qiu Bozhou Wang
author_sort	Jing Zhou
title	Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
title_short	Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
title_full	Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
title_fullStr	Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
title_full_unstemmed	Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
title_sort	comparative studies on thermal decompositions of dinitropyrazole-based energetic materials
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/65e4574d0bc14eb8b62176b1a75ad727
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_version_	1718411079110885376

Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials

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