“…We find 5-7 to be localized (class II) in both solvents, in agreement with experimental observation. 5,7,8,10,[44][45][46][47][48][49][50][51][52] This is indicated by the ET barriers, the dipole moments, and the View Article Online asymmetry of the C Ar -N distances. As expected from the increasing donor capacity of the substituents on the central phenyl ring (H for 5, CH 3 for 6, and OCH 3 for 7), the amount of symmetry breaking tends to decrease from 5 to 7 in a given solvent (albeit 5 and 6 behave very similarly and only 7 is notably less localized).…”