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Ozet: Benzen ve su cozeltilerinde I±-fenil-N- tert-butilnitrone (PBN)'nin bazi radikal urunlerinin temel hal optimize yapilari 6-311++G(d,p) ve LanL2DZ seviyelerinde DFT (B3LYP) ve HF metotlari kullanilarak hesaplandi. Tuzaklanmis radikaller olarak, C2H5, CF3, C6H5, OOH, CO2, NH2, SO3 ve CCl3 kullanildi. Tuzaklanan radikallerin hesaplanan izotropik ince yapiciftlenim sabitleri, karsilik gelen deneysel verilerle uyum icinde oldugu goruldu. Elde edilen butun teorik sonuclardan bu radikaller icin ince yapiciftlenim sabitleri hesaplamalarinda, HF metodunun DFT/B3LYP metoduna gore deneylerle daha iyi uyumlu sonuclar verdigi sonucuna ulasildi. Ayrica butun radikal urunlerinin temel hal optimize yapilarina ait geometrik parametreler tablo halinde verildi ve tuzaklanmis butun radikallerin baglanma enerjileri hesaplandi. Anahtar kelimeler: Inceyapi ciftlenim sabiti, spin tuzaklama, radikal, PBN, EPR, DFT, HF Calculated Optimized Structures and Hyperfine Coupling Constants of Some Radical Adducts of ii-Phenyl-N-Tert-Buthyl Nitrone in Benzene and Water Solutions Abstract: Optimized ground state configurations of some radical adducts of I±-phenyl-N-tert-buthyl nitrone (PBN) in benzene and water solutions were calculated using DFT(B3LYP) and HF methods with 6-311++G(d,p) and LanL2ZD levels. The radicals C2H5, CF3, C6H5, OOH, CO2, NH2, SO3 and CCl3 whose structures to be calculated, were assumed to be trapped in the host. The calculated isotropic hyperfine coupling constants of the trapped radicals were seen to be in good agreement with the corresponding experimental data. After the calculations it was concluded that HF method is superior rather than DFT/B3LYP method for hyperfine calculations of the radicals given above. The geometrical parameters for the ground state optimized structures of all the assumed radical adducts and the bonding energies of all the radicals are given. Key words: Hyperfine coupling constant, spin trapping, radical, PBN, EPR, DFT, HF

Benzen ve Su Çözeltilerinde Î±-Fenil-N-Tert-Bütil Nitrone'nin Bazı Radikal Ürünlerinin Teorik Optimize Yapıları ve İnce Yapı Çiftlenim Sabitleri