Calculated Optimized Structures and Hyperfine Coupling Constants of Some Radical Adducts of α- Phenyl-N-Tert-Buthyl Nitrone in Benzene and Water Solutions

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Optimized ground state configurations of some radical adducts of α-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 C_2H_5, CF_3, C_6H_5, OOH, CO_2, NH_2, SO_3 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.

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Hyperfine coupling constant , spin trapping , radical , PBN , EPR , DFT , HF

Süleyman Demirel University Faculty of Arts and Science Journal of Science

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Süleyman Demirel University Faculty of Arts and Science Journal of Science