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Abstract— <p>In this study, electron paramagnetic resonance (EPR) hyperfine coupling constants (hfccs) of fluorinated nitrobenzene and nitrophenol radical anions were calculated using Density Functional Theory (DFT) with B3LYP functional at 6-31+G(<i>d</i>), 6-31++G(<i>d</i>,<i>p</i>), LanL2DZ, LanL2MB, EPR-II, and EPR-III basis sets. The obtained results were evaluated based on their agreement with the experimental data. The LanL2DZ was identified as the optimal basis set. Using this set, the EPR and Natural Bond Orbital (NBO) analysis of all the radical anions were performed. The simulated EPR spectra, generated using the calculated hfccs, were found to be in good agreement with the experimental spectra. A theoretical equation for the hfcc of fluorine atom was proposed and validated against multiple experimental datasets with high accuracy.</p>

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An Approach to Description of Isotropic Hyperfine Interaction Constants in the Fluorinated Nitrobenzene and Nitrophenol Radical Anions: DFT Calculations vs. Experiment

  • 期刊论文

  • 发表日期：

    2025年10月16日

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  • Fatih Ucun,
  • Yasin Emir Işık,
  • Özgecan Tiryaki

摘要

Abstract—

In this study, electron paramagnetic resonance (EPR) hyperfine coupling constants (hfccs) of fluorinated nitrobenzene and nitrophenol radical anions were calculated using Density Functional Theory (DFT) with B3LYP functional at 6-31+G(d), 6-31++G(d,p), LanL2DZ, LanL2MB, EPR-II, and EPR-III basis sets. The obtained results were evaluated based on their agreement with the experimental data. The LanL2DZ was identified as the optimal basis set. Using this set, the EPR and Natural Bond Orbital (NBO) analysis of all the radical anions were performed. The simulated EPR spectra, generated using the calculated hfccs, were found to be in good agreement with the experimental spectra. A theoretical equation for the hfcc of fluorine atom was proposed and validated against multiple experimental datasets with high accuracy.