The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field

• Published in: Journal of molecular modeling 2024-03, Vol.30 (3), p.83-83, Article 83
• Main Authors: Chen, Jun, Xu, Jiani, Xiao, Tingting, Gao, Zikai, Bo, Mengjie, Gu, Zhihui, Ma, Peng, Ma, Congming
• Format: Article
• Language: English
• Subjects: Blue shift; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Density of states; Electric fields; Electronic structure; Electrons; Energetic materials; Energy; Infrared analysis; Infrared spectra; Molecular Medicine; Molecular orbitals; Molecular structure; Optimization; Original Paper; Theoretical and Computational Chemistry; Vibration analysis
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-024-05885-5

Context The influence of external electric fields (EEFs) on chemical substances has always been a hot topic in the field of theoretical chemistry research. 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is an energetic material with excellent comprehensive properties and enormous potential for application. This article explores the molecular structure, electronic structure, energy change, frontier molecular orbitals (FMOs) and density of states (DOS), UV–Vis spectra, and infrared spectra of LLM-105 under various electric field conditions. The results indicate that negative EEF can improve the stability of LLM-105, reflected in the initiation of changes in bond length and HOMO-LOMO gap. EEF has a significant impact on the electronic structure of LLM-105. The polarization of the electronic structure brings about a change in total energy, which is reflected in the analysis of energy changes. In addition, the external electric field will cause the frequency of the infrared spectra and the UV–Vis spectra to have different degrees of blue shift. The results of the analysis are helpful to understand the changes of energetic materials under the applied electric field. Methods Based on the density functional theory (DFT), the structural optimization and energy calculation were carried out by using B3LYP/6-311G(d, p) and B3LYP/def2-TZVPP methods, respectively. After optimization convergence, vibration analysis was performed without imaginary frequencies to obtain stable configurations. Then, the molecular structure, electronic structure, energy changes, molecular orbital and density of states, UV–Vis spectra, and infrared spectra were analyzed.