g-Tensor calculations of bicyclic 1,3,2-dithiazolyl radicals using the coupled-perturbed Kohn-Sham UB1LYP and UPBE0 hybrid density functionals

The g tensor components of selected bicyclic 1,3,2-dithiazolyl radicals of C2v symmetry are computed by the coupled-perturbed Kohn-Sham hybrid density functional techniques. Their values are in very good agreement with those determined experimentally (within 140-750 ppm). When compared to the unrestricted Hartree-Fock (HF) method, the inclusion of electron exchange and correlation, via the UB1LYP and UPBE0 functionals, improves the agreement between theory and experiment. Thus, for the first time, g tensors of this class of radicals are accurately calculated without using post HF techniques. Also, the first and second order contributions to the g tensors are separated and analyzed.