Effects of restricted rotations and solvents on the calculated 2,2′-diphenyl-1-picrylhydrazyl g tensors

The effects of restricted rotations on the g tensor components of the 2,2′-diphenyl-1-picrylhydrazyl neutral radical (DPPH) are investigated. When these effects are taken into consideration, the computed tensor components, using the coupled-perturbed Kohn–Sham hybrid density functional (UPBE0, UB1LYP) techniques, are in very good agreement (within 185 ppm) with those determined experimentally. In addition, the one- and two-electron contributions to the tensor are analyzed. These excellent results indicate that it is possible to accurately compute the g tensors of large and floppy neutral organic molecules. On the other hand, solvent effects do not significantly alter the g tensor components.