Theoretical study on the thermal decomposition mechanism of 2-nitro-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Mengjie Bo, Jun Cao, Congming Ma, Peng Ma
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Abstract

Context

High nitrogen and high-density compounds have become popular research objects in the energetic materials in recent years. Among them, compounds composed of triazine and azole skeleton rings have received attention due to their good stability and nitrogen content. The triazine imidazole-based condensed ring energetic derivatives have good properties and lack research on the direction of thermal decomposition. By exploring the thermal decomposition mechanism of energetic materials, their safety and thermal stability can be effectively analyzed. 2-Nitro-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has excellent thermal stability and low mechanical sensitivity, making it a potential candidate for heat-resistant and insensitive energetic materials. So this article chooses 2-nitro-[1,2,4] triazolo[1,5-a][1,3,5]triazine-5,7-diamine as the research object and uses density functional theory (DFT) to study its thermal decomposition mechanism. The thermal decomposition mechanism is helpful to deepen the understanding of these substances. This work calculated the key information such as the reaction potential barrier of the substance and gradually derived it. The research shows that its decomposition path includes ring cleavage, hydrogen atom rearrangement, and free radical detachment.

Methods

Based on the density functional theory (DFT), all substances in this work were subjected to structural optimization and energy calculations using the B3LYP/6–311 + G(d,p) and M06-2X/def2TZVPP methods. After optimizing convergence, perform vibration analysis without imaginary frequencies to obtain a stable structure.

Abstract Image

2-硝基-[1,2,4]三唑[1,5-a][1,3,5]三嗪-5,7-二胺热分解机理的理论研究
氮和高密度化合物是近年来含能材料研究的热点。其中,由三嗪和唑骨架环组成的化合物因其良好的稳定性和含氮量而受到关注。以三嗪咪唑为基的缩合环含能衍生物具有良好的性能,但缺乏对热分解方向的研究。通过探索含能材料的热分解机理,可以有效地分析含能材料的安全性和热稳定性。2-硝基-[1,2,4]三唑[1,5-a][1,3,5]三嗪-5,7-二胺具有优良的热稳定性和低的机械灵敏度,是耐热不敏感含能材料的潜在候选材料。因此本文选择2-硝基-[1,2,4]三唑[1,5-a][1,3,5]三嗪-5,7-二胺作为研究对象,运用密度泛函理论(DFT)研究其热分解机理。热分解机理有助于加深对这些物质的认识。本工作计算了物质的反应势垒等关键信息,并逐步导出。研究表明,其分解路径包括环裂解、氢原子重排和自由基脱离。方法基于密度泛函理论(DFT),采用B3LYP/ 6-311 + G(d,p)和M06-2X/def2TZVPP方法进行结构优化和能量计算。优化收敛后,进行无虚频率的振动分析,得到稳定的结构。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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