Quantum chemistry and molecular dynamics study on the intermolecular interactions and stability of NL24 and MTNP complexes

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-05-14 DOI:10.1016/j.comptc.2025.115282

Zeyuan Chen , Junjun Zhao , Shuangfei Zhu , Guangrui Liu , Shuhai Zhang

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引用次数: 0

Abstract

1,2-bis(4,5-di(1H-tetrazol-5-yl)-2H-1,2,3-triazol-2-yl)diazene (NL24), a recently synthesized energetic material with great potential, exhibits superior detonation performance and environmentally friendly decomposition products. However, its relatively high sensitivity remains a challenge for application. To reduce the sensitivity of NL24 and enhance its prospects of application, the feasibility of forming complexes between NL24 and the insensitive explosive 1-methyl-3,4,5-trinitropyrazole (MTNP) is investigated through quantum chemistry calculations and molecular dynamics simulations. Additionally, the effects of MTNP on the stability of NL24 are studied. The research results indicate that the formation of intermolecular hydrogen bonds and the contribution of van der Waals interactions are identified as the main factors enabling stable complex formation between NL24 and MTNP. Among the four potential NL24/MTNP dimer configurations, Configuration 1 exhibits the highest stability. Electrostatic and dispersion effects play dominant roles in the binding interaction. Furthermore, the stability of NL24 is effectively improved after forming a complex with MTNP.

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NL24和MTNP配合物分子间相互作用及稳定性的量子化学和分子动力学研究

1,2-二（4,5-二（1h -四氮唑-5-基）- 2h -1,2,3-三氮唑-2-基）重氮烯（NL24）是近年来合成的一种极具潜力的高能材料，具有优异的爆轰性能和环保的分解产物。然而，其相对较高的灵敏度仍然是应用的挑战。为了降低NL24的灵敏度，提高其应用前景，通过量子化学计算和分子动力学模拟研究了NL24与不敏感炸药1-甲基-3,4,5-三硝基吡唑（MTNP）形成配合物的可行性。此外，还研究了MTNP对NL24稳定性的影响。研究结果表明，分子间氢键的形成和范德华相互作用的贡献是NL24与MTNP之间稳定形成络合物的主要因素。在4种可能的NL24/MTNP二聚体构型中，构型1的稳定性最高。静电和色散效应在结合相互作用中起主导作用。与MTNP形成配合物后，NL24的稳定性得到有效提高。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.