Survey of the magnetic behavior of [TTF] and [TTF2]2+ from shielding tensor maps

The overall magnetic response of tetrathiafulvalene (TTF) and its dimer dication, namely [TTF2]2+, is investigated using the representation of short- and long-range behavior through shielding tensor maps. In the dimeric dication an enhancing of the response is characterized due to the intermolecular π–π interaction and slightly bonding situation. Additionally, we use the ellipsoidal representation of the shielding tensor at the nucleus (σ) as a useful tool to understand the orientation of the anisotropy (skew parameter) derived from the chemical shift tensor components in the principal-axis-system (PAS) representation. From the anisotropy of the magnetic response in the space can be observed the gain in aromaticity upon oxidation of TTF.