Calculation of the 1H, 13C, 14N and 33S hyperfine tensors of the 1,3,2-dithiazol-2-yl radical using hybrid density functionals

The B3LYP and MPW1PW91 density functionals are used to calculate the 1H, 13C, 33S and 14N hyperfine tensor components of the 1,3,2-dithiazo-2-yl radical. A variety of basis sets are used, and very good quantitative agreement is obtained between the computed hyperfine tensor components and those determined by electron paramagnetic resonance spectroscopy. Thus accurate values for the hyperfine tensors of sulfur-containing radicals may be calculated at a modest computational cost. In accordance with the recently proposed set of criteria [1], the computed hyperfine tensor components show that this C2v molecule has no magnetically equivalent atoms.