在3,4-dinitrofurazanfuroxan中依赖分子包装的热分解途径:来自SCC-DFTB分子动力学模拟的见解
Shuangfei Zhu1, Fangfang Hou1, Jinxuan Xue2
1School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China. zsf0201@nuc.edu.cn.
Physical chemistry chemical physics : PCCP
|August 19, 2025
概括
分子包装显著影响3,4-dinitrofurazanfuroxan (DNTF) 的热分解. 有序的DNTF通过多种途径呈现更快的分解,而无序的DNTF通过主导的低能耗路径分解得更慢.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 了解能量材料的热分解对于安全性和性能至关重要.
- 分子包装是影响材料特性的一个关键因素,但它对分解机制的影响尚未完全理解.
研究的目的:
- 为了研究分子包装安排如何影响3,4-dinitrofurazanfuroxan (DNTF) 的初始热分解机制.
- 阐明有序与无序分子结构影响的不同分解路径和动力学.
主要方法:
- 使用自相一致的电荷密度功能紧固结合 (SCC-DFTB) 分子动力学模拟.
- 模拟了有序和无序的3,4-dinitrofurazanfuroxan (DNTF) 结构.
- 应用编程加热 (300-3000K) 和恒温加热 (2000-3000K) 模拟.
主要成果:
- 有序的DNTF表现出不同的分解路径 (基解离,N-O键裂变),具有更高的能量峰值和更快的动力学.
- 无序的DNTF主要遵循低能量的N-O裂变路径,有利于furoxan环开放,并显示较早的分解开始但较慢的动力学.
- 观察到不同的碎片进化概况,有序模型分解了酸环,无序模型打开了酸环.
结论:
- 分子包装极大地调节了3,4-dinitrofurazanfuroxan (DNTF) 的热稳定性和分解途径.
- 研究结果提供了通过控制分子排列来优化造爆炸物的安全性和性能的见解.
相关概念视频
meta-Directing Deactivators: –NO2, –CN, –CHO, –⁠CO2R, –COR, –CO2H
7.1K
All meta-directing substituents are deactivating groups. These substituents withdraw electrons from the aromatic ring, making the ring less reactive toward electrophilic substitution. For example, the nitration of nitrobenzene is 100,000 times slower than that of benzene because of the deactivating effect of the nitro group. The first step in an electrophilic aromatic substitution is the addition of an electrophile to form a resonance-stabilized carbocation. The energy diagrams for...
7.1K
Diazonium Group Substitution: –OH and –H
3.5K
Nitrous acid, a weak acid, is prepared in situ via the reaction of sodium nitrite with a strong acid under cold conditions. This nitrous acid prepared in situ reacts with primary arylamines to form arenediazonium salts. Such reactions are known as diazotization reactions. As shown in Figure 1, the formation of arenediazonium salts begins with the decomposition of nitrous acid in an acidic solution to give nitrosonium ions.
3.5K
1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Mechanism
5.3K
Nitrous acid is a relatively weak and unstable acid prepared in situ by the reaction of sodium nitrite and cold, dilute hydrochloric acid. In an acidic solution, the nitrous acid undergoes protonation when it loses water to form a nitrosonium ion—an electrophile. Nitrous acid reacts with primary amines to give diazonium salts. The reaction is called diazotization of primary amines.
5.3K
Mass Spectrometry: Branched Alkane Fragmentation
2.0K
This lesson delves into the mass spectrometry of branched alkane fragmentation. Branched alkanes possess secondary or tertiary carbon atoms, which generate relatively stable carbocations if the cleavage occurs at the branching point. The high stability of carbocations drives the instant fragmentation of branched alkanes. Accordingly, the branched alkane's molecular ion peak is very weak or invisible in the mass spectra, especially in comparison to a linear alkane.
2.0K


