A DENSITY FUNCTIONAL THEORY APPROACH TO THE EPR PARAMETERS OF 2,6-DI-TERT-BUTYL-4-METHYLPHENOL RADICAL: HYPERFINE COUPLING CONSTANT AND g-TENSOR ANALYSIS
Black Sea Journal of Engineering and Science, cilt.9, sa.4, ss.2016-2021, 2026 (TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 9 Sayı: 4
- Basım Tarihi: 2026
- Doi Numarası: 10.34248/bsengineering.1969779
- Dergi Adı: Black Sea Journal of Engineering and Science
- Derginin Tarandığı İndeksler: TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.2016-2021
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Ondokuz Mayıs Üniversitesi Adresli: Hayır
Özet
Density functional theory (DFT) calculations were used to study the hyperfine coupling constant and g-tensor electron paramagnetic resonance parameters of the 2,6-di-tert-butyl-4-methylphenol radical. To investigate basis sets and DFT methods effects on hyperfine coupling constants and g-tensors of 2,6-di-tert-butyl-4-methylphenol radical were used UB3LYP and UCAM-B3LYP methods with the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-311G(d), 6-31++G(d), 6-31+G(d,p), 6-311+G(d), 6-311G(d,p), 6-31++G(d,p), 6- 311++G(d), 6-311+G(d,p), 6-311++G(d,p), EPR-II and EPR-III basis sets. Theoretically calculated values for the 2,6-di-tert-butyl-4- methylphenol radical are in reasonable agreement with the experimental data. Additionally, the shifts g from the free electron 𝑔𝑒 were analyzed in detail as the sum of three contributions. The spin-orbit interactions were found to be the dominant factor concerning the Δg. This study thus demonstrated the significant potential of DFT calculations for advanced EPR analysis.