Electronic excitation behavior and anharmonic IR spectrum characteristics of RDX

IF 2.5 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2025-05-27 DOI:10.1007/s00894-025-06398-5

Xinrui Zhang, Zhiyue Han

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引用次数: 0

Abstract

Context

RDX, a typical nitro-based energetic material, has a wide range of applications. In recent years, the frequent occurrence of production accidents has created an urgent need for effective early detection technologies, which rely heavily on its spectral characteristics. This research systematically discusses the ultraviolet spectrum and electronic excitation behavior of RDX using charge transfer spectrum, hole-electron analysis, and NBO analysis methods. It also conducts anharmonic calculations to systematically explore various vibrational forms related to the -NO₂ characteristic bands in the infrared spectrum of RDX. Additionally, considering the requirements of actual production scenarios, the impact of solvents on spectral changes is examined. The findings can provide a theoretical basis for the safe production detection methods of energetic materials.

Method

All calculations on the structures and NBO analysis were conducted using Gaussian 16 software. Additionally, further calculations on electronic excitations were performed using Multiwfn, while VMD was employed for visualization.

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RDX的电子激发行为和非谐波红外光谱特性

ContextRDX是一种典型的氮基高能材料，具有广泛的应用前景。近年来，生产事故频发，迫切需要有效的早期检测技术，而这些技术在很大程度上依赖于其光谱特性。本研究采用电荷转移谱、空穴电子分析和NBO分析等方法系统地讨论了RDX的紫外光谱和电子激发行为。并进行非调和计算，系统探索RDX红外光谱中与-NO2特征波段相关的各种振动形式。此外，考虑到实际生产场景的要求，考察了溶剂对光谱变化的影响。研究结果可为含能材料的安全生产检测方法提供理论依据。方法采用高斯16软件进行结构计算和NBO分析。此外，使用Multiwfn对电子激发进行了进一步的计算，而VMD则用于可视化。

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

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.