Theoretical study on the synthesis of HMX via nitrolysis of TAT promoted by ionic liquids

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-20 DOI:10.1016/j.cplett.2024.141773

Huaxin Liu , Xinyuan Huo , Yinhua Ma , Shuhui Yin , Haixiang He , Fangjian Shang

引用次数: 0

Abstract

The synthesis of HMX via the TAT method offers an effective strategy. However, the difficulty in synthesizing HMX is mainly limited by the nitration reaction of TAT. Ionic liquids have been shown to facilitate the nitration of energetic materials. Despite these advancements, the theoretical insight for how ionic liquids enhance the selective nitration is still inadequate. This study indicates that the energy barriers for each rate-determining step of the nitration process in ionic liquid solutions are lower compared to those in aqueous solutions, significantly influencing the formation of complexes at different reaction sites of TAT during the initial nitration stages.

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离子液体促进 TAT 硝基分解合成 HMX 的理论研究

通过 TAT 法合成 HMX 是一种有效的策略。然而，合成 HMX 的难度主要受限于 TAT 的硝化反应。离子液体已被证明可以促进高能材料的硝化反应。尽管取得了这些进展，但人们对离子液体如何增强选择性硝化的理论认识仍然不足。本研究表明，与水溶液相比，离子液体溶液中硝化过程中每个决定速率步骤的能量障碍较低，这极大地影响了硝化初始阶段在 TAT 不同反应位点形成的复合物。

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

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.