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. Very good agreement with those determined experimentally. These excellent results indicate that it is possible to accurately compute the g tensors of large and floppy neutral organic molecules.