Calculated Hyperfine Coupling Constants And Geometric Parameters For 3,3,5,5-Tetramethylpyrroline-N-Oxide Radical Products With EPR Spin Trapping

Abstract

The optimised structures of some radical adducts of 3,3,5,5-tetramethylpyrroline-N-oxide were computed by using DFT and HF methods with 6-311G(d, p) and LanL2DZ levels. As trapped radicals H,OH,OOH,O2,CO2,N3,SO4 were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals have seen to be in a great deal agreement with the corresponding experimental data. It was finalized that for hyperfine calculations the DFT method is superior relative to the HF method. In addition to the geometrical parameters for the ground state optimized structures of all the radical adducts were enriched, the binding energies of all the trapped radicals.