https://doi.org/10.1140/epjd/s10053-025-01085-9
Research - Atoms, Molecules, Ions, and Clusters
Study on the influence of external electric field on the physical and dissociation properties of nitrobenzene
1
State Key Laboratory Cultivation Base of Atmospheric Optoelectronic Detection and Information Fusion, Nanjing University of Information Science & Technology, 210044, Nanjing, China
2
Jiangsu International Joint Laboratory On Meteorological Photonics and Optoelectronic Detection, Jiangsu Collaborative Innovation Center On Atmospheric Environment and Equipment Technology (CICAEET), Nanjing University of Information Science & Technology, 210044, Nanjing, China
3
School of Design, Southern University of Science and Technology, 518055, Shenzhen, China
4
Key Lab of Modern Optical Technologies of Jiangsu Province, Soochow University, 215006, Suzhou, China
Received:
16
August
2025
Accepted:
17
October
2025
Published online:
4
November
2025
Nitrobenzene is a poisonous and harmful industrial pollutant with high environmental persistence. Traditional degradation methods often result in toxic intermediates or incomplete degradation. In this study, physical and dissociation properties of nitrobenzene under an external electric field (EEF) were investigated using density functional theory (DFT) calculations combined with experimental Raman and infrared (IR) spectroscopic validation. Calculations were performed using B3LYP/6-311G + + (2d, p) basis set, focusing on changes in bond lengths, dipole moments, total energy, and frontier molecular orbitals under EEFs range from 0 to 15.43 V nm−1. Results revealed C–N bond contraction, an increase in dipole moment, and a reduction in total energy with increasing EEF, suggesting enhanced molecular instability. Raman spectral analysis exhibited symmetry reduction and emergence of new characteristic peaks, while IR spectra showed significant redshifts in C–N and N = O stretching modes. Tunneling effect was observed affecting IR regions of vibration modes. Potential energy surface (PES) scans confirmed a decreasing dissociation barrier, which declines significantly at 28.56 V nm−1. Linear fitting indicated that complete C–N bond dissociation occurs at approximately 110.50 V nm−1. These findings demonstrate the feasibility of EEF-induced degradation of nitrobenzene, providing a promising alternative to conventional treatment methods.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
