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Dergiler / International Journal of Computational and Experimental Science and Engineering / 2020 / Cilt: 6 Sayı: 3

Calculated hyperfine coupling constants of some sigma-type radicals

Fatih Ucun(Süleyman Demirel University)0000-0001-7464-7788
Sadun Küçük(SÜLEYMAN DEMİREL ÜNİVERSİTESİ)0000-0001-8757-9032
Sayfa
169–172
Yayın Tarihi
2020-11-30
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

It was found a good agreement beetwen them.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:The hyperfine coupling constants of some type radicals were calculated by using the DFT(B3LYP) method with LanL2DZ basic set.
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Temel Bulgular & Veri:These are phenyl, naphthyl, pyridyl, and quinolyl radicals.
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Sonuç & Katkı:It was found a good agreement beetwen them.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Hyperfine Constant · EPR · Radical

Abstract

The hyperfine coupling constants of some type radicals were calculated by using the DFT(B3LYP) method with LanL2DZ basic set. These are phenyl, naphthyl, pyridyl, and quinolyl radicals. Also, the study was enriched by the calculations of the spin densities for all the radicals. From the results it was concluded that the spin density of the unpaired electron is mainly in one sp-hybrid orbital of the carbon atom from which hydrogen is removed. The electron paramagnetic resonance (EPR) spectra of all the radicals are generally based on the hyperfine splittings belonging to only the close hydrogen or azote atoms of the benzene ring to the unpaired electron since the effect of the other atoms is disappeared in the linewith of the EPR spectrum lines. The EPR spectra were also simulated by using their calculated isotropic hyperfine coupling constants and, compared with the experimental data. It was found a good agreement beetwen them.

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Bu Makaleye Atıf Yap

Ucun, F., Küçük, S. (2020). Calculated hyperfine coupling constants of some sigma-type radicals. International Journal of Computational and Experimental Science and Engineering, Cilt: 6 Sayı: 3, 169–172. https://doi.org/10.22399/ijcesen.750537

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