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| External Electric Field Effects on the Molecular Structure and Spectra of 1,5-Dinitronaphthalene |
| LI Yi-duo1, FENG Zhi-fang1, CHEN Dong-ming2, ZHANG Qian1, YAO Ning1, ZHANG Ping1, TAO Ya-ping3, ZHAO Wen-lai4, DU Jian-bin1* |
1. College of Science, Langfang Normal University, Langfang 065000, China
2. School of Mechanical and Electrical Engineering, North China Institute of Aerospace Engineering, Langfang 065000, China
3. College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471934, China
4. Department of Computer Science and Technology, Tsinghua University, Beijing 100084, China
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Abstract 1,5-dinitronaphthalene (DNN) is an important chemical raw material, widely used in various fields. To study the effect of external electric field (EEF) on DNN, the B3LYP of density functional theory (DFT) is employed to optimize the ground state structure of DNN at the def2-TZVP basis set level, and its infrared (IR) spectra are obtained. Based on this, time-dependent density functional theory (TDDFT) is employed to calculate the change in UV-Vis spectra of DNN under EEF. The range of the electrostatic field is 0~0.02 a.u. in this work. The results show that the geometric configuration of DNN strongly depends on changes in EEF. The dipole moment increases with the enhancement of EEF, while the change in total energy is opposite. The IR spectra undergo energy splitting, and the vibration Stark effect is obvious. The absorption peaks of the UV-Vis spectra exhibit a red shift; the molar coefficients initially increase and then decrease. In the two-dimensional UV-Vis spectrum of DNN, there is a strong autocorrelation peak at 200 nm on the diagonal of the synchronous graph, which indicates that the peak is very sensitive to changes in EEF. In summary, EEF has a significant impact on DNN. This work provides theoretical guidance for various potential applications of DNN, and also has reference value for the study of other nitration products of naphthalene.
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Received: 2025-04-22
Accepted: 2025-07-15
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Corresponding Authors:
DU Jian-bin
E-mail: dujianbinfzf@tju.edu.cn
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