An Approach to Description of Isotropic Hyperfine Interaction Constants in the Fluorinated Nitrobenzene and Nitrophenol Radical Anions: DFT Calculations vs. Experiment
Russian Journal of Physical Chemistry A, cilt.99, sa.10, ss.2498-2505, 2025 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 99 Sayı: 10
- Basım Tarihi: 2025
- Doi Numarası: 10.1134/s0036024425702000
- Dergi Adı: Russian Journal of Physical Chemistry A
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aquatic Science & Fisheries Abstracts (ASFA), Chemical Abstracts Core, Compendex
- Sayfa Sayıları: ss.2498-2505
- Anahtar Kelimeler: anion radical, DFT, EPR, fluorine, hyperfine splittings
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
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.