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Molecular Design and Synthesis of Novel Energetic Compounds

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: 30 June 2025 | Viewed by 1022

Special Issue Editor


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Guest Editor
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
Interests: energetic compounds; energetic complexes; energy storage device

Special Issue Information

Dear Colleagues,

Energetic compounds have the characteristics of high density, high enthalpy of formation, and good thermal stability, and they have been extensively studied and reported by researchers in recent years. Energetic materials are special and dangerous energy materials that store a large amount of energy in their structures, which can be released in a very short time under external stimuli such as heat, shock, and friction. As such, they play a very unique but important role in both defense and civilian industries. Energetic compounds have been widely used in the field of energetic materials such as primary explosives, high-energy explosives, rocket propellants, and fireworks. In recent years, they have received increasing attention from energetic materials scientists around the world, and many different kinds of energetic compounds have been designed, synthesized, and reported. This Special Issue welcomes original research papers on the theoretical design, experimental synthesis, performance evaluation, and practical significance of energetic compounds such as imidazole, pyrazole, triazole, tetrazole, pentazole, tetrazine, and furazan. We invite submissions from researchers and experts in the field to contribute to this Special Issue, which will provide valuable insights into this critical area of research.

Prof. Dr. Jianguo Zhang
Guest Editor

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Keywords

  • energetic compounds
  • molecular design
  • synthesis
  • structure
  • performance
  • sensitivity

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Published Papers (2 papers)

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Research

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12 pages, 2846 KiB  
Article
DFT Study on Fused N-Heteroaromatic Frameworks: Stability, Aromaticity, and Energetic Insights from Five-Membered Fused Six-Membered N-Heteroaromatic Skeletons
by Zujia Lu, Cong Li, Shaoqun Li, Qiyao Yu and Jianguo Zhang
Molecules 2025, 30(5), 1101; https://doi.org/10.3390/molecules30051101 - 27 Feb 2025
Viewed by 380
Abstract
The five-membered fused six-membered nitrogen heteroaromatic ring system is a crucial skeleton in the design and synthesis of energetic compounds. Based on this skeleton, many high-performance energetic compounds have been synthesized. However, to date, no one has conducted a systematic study on the [...] Read more.
The five-membered fused six-membered nitrogen heteroaromatic ring system is a crucial skeleton in the design and synthesis of energetic compounds. Based on this skeleton, many high-performance energetic compounds have been synthesized. However, to date, no one has conducted a systematic study on the characteristics of this skeleton itself. To assess how the number and position of nitrogen atoms affect the energy and stability of this type of skeleton, one to four nitrogen-substituted skeleton molecules were analyzed using Density Functional Theory (DFT) calculations. Natural population analysis (NPA), Laplacian bond order (LBO) analysis, aromaticity studies, and enthalpy of formation calculations were performed. Patterns observed in the computational results were summarized, and their potential correlations were analyzed. Based on these findings, design recommendations for derivatives of these skeletons in energetic compounds were proposed to serve as a reference for energetic material chemists. Full article
(This article belongs to the Special Issue Molecular Design and Synthesis of Novel Energetic Compounds)
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Review

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23 pages, 3239 KiB  
Review
Advances in Synthesis and Ignition Performance of Ionic Liquid–Hydrogen Peroxide Green Propellants
by Yongting Zhang, Xing Zhang, Dangyue Yin and Qinghua Zhang
Molecules 2025, 30(8), 1789; https://doi.org/10.3390/molecules30081789 - 16 Apr 2025
Viewed by 233
Abstract
The ionic liquid–hydrogen peroxide propellant system has emerged as a promising green propellant candidate, synergistically combining the unique advantages of ionic liquids (such as negligible vapor pressure, low melting points, high thermal stability and structural tunability) with the merits of hydrogen peroxide (including [...] Read more.
The ionic liquid–hydrogen peroxide propellant system has emerged as a promising green propellant candidate, synergistically combining the unique advantages of ionic liquids (such as negligible vapor pressure, low melting points, high thermal stability and structural tunability) with the merits of hydrogen peroxide (including high density, low volatility, minimal viscosity, reduced corrosivity, and environmentally benign decomposition products). In this work, we provide a comprehensive review of the synthesis strategies and ignition performance of the ionic liquid–hydrogen peroxide propellant system, systematically categorizing them into two classes: “self-igniting propellants” and “promoter-dependent propellants”. This review emphasizes the critical role of anion-specific design and catalytic engineering in advancing the performance of ionic liquid–hydrogen peroxide propellant systems, while also addressing the current challenges and future directions in this rapidly evolving field. Full article
(This article belongs to the Special Issue Molecular Design and Synthesis of Novel Energetic Compounds)
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