离子液体对DPT合成HMX方法关键影响的理论研究

IF 5.3 2区化学 Q1 CHEMISTRY, MEDICINAL

Journal of Chemical Information and Modeling Pub Date : 2025-02-24 DOI:10.1021/acs.jcim.5c0008410.1021/acs.jcim.5c00084

Fangjian Shang, Huaxin Liu, Jianyong Liu*, Meiheng Lv and Yinhua Ma,

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引用次数: 0

摘要

本文采用量子化学计算和aimd -元动力学方法探讨了离子液体在DPT硝化合成HMX中的作用。研究结果表明，离子液体增强了NO2+和NO+的形成，同时通过超分子结构显著降低了硝化、亚硝化和羟基化等关键反应途径的能垒。此外，研究结果进一步证明了离子液体在该合成反应中的催化作用和环境友好的绿色特性，以及离子液体适宜的酸度对HMX合成的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Theoretical Study on the Key Influence of Ionic Liquid on the Synthesis Method of HMX by DPT

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Theoretical Study on the Key Influence of Ionic Liquid on the Synthesis Method of HMX by DPT

The role of ionic liquids in the nitration synthesis of HMX from DPT is explored in this study by using quantum chemical calculations and AIMD-metadynamics methods. The findings reveal that the formation of NO₂⁺ and NO⁺ is enhanced by ionic liquids while significantly lowering the energy barriers of critical reaction pathways, such as nitration, nitrosation, and hydroxylation, through supramolecular structure. Moreover, the research results further demonstrate the catalytic role and environmentally friendly green characteristics of ionic liquids in this synthesis reaction and the influence of appropriate acidity of ionic liquids on the synthesis of HMX.

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来源期刊

Journal of Chemical Information and Modeling 化学-化学综合

CiteScore

9.80

自引率

10.70%

发文量

529

审稿时长

1.4 months

期刊介绍： The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.