H-1, C-13 and O-17 principal hyperfine tensor determination for the p-benzosemiquinone anion radical using hybrid density functional methods

The H-1, C-13 and O-17 hyperfine coupling tensors for the p-benzosemiquinone anion radical have been directly calculated using hybrid density functional methods. Excellent agreement between experimentally determined tensor values and theoretically calculated ones are reported. Proton tensors for solvent hydrogen bonding interactions with an alcohol solvent are also well reproduced.