Calculated Optimised Structure and Hyperfine Coupling Constant of Some Radical Adducts of 2-Methyl-2-Nitrosopropane

Abstract

The ground state optimized structures of some radical adducts of 2-methyl-2-nitrosopropane in water, toluene and benzene solutions were calculated by using DFT (B3LYP) and HF methods with 6-311G(d, p) and LanL2DZ levels. As trapped radicals, H, OH, SO3, CH3, CCl3 and C6H5 were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were seen to be in good agreement with the corresponding experimental data. From all the calculated data it was concluded that for hyperfine calculations the DFT method is superior relative to the HF method. Also the geometrical parameters for the ground state optimized structures of all the radical adducts were listed, the binding energies of all the trapped radicals and Anisotropic Spin Dipole Couplings in Principal Axis System were obtained.