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The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6-31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc's) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc's are in a good agreement with the experimental values. The results are explained in terms of the molecular geometries and...
Nitrogen isotropic hyperfine coupling constants in different nitroxide radicals calculated via ab initio hybrid density functional/Hartree-Fock methods (UB3LYP and UB1LYP) with 6-31G(d) basis set of Gaussian 98 were found to be in a good agreement with the experimental EPR results. UB3LYP/6-31G(d) and UBLYP/6-31G(d) calculated atomic spin populations and spin density maps in the gas phase correspond...
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