Figure 2.

(a) A variation of the HOMA aromaticity indices of the monosubstituted benzenes in the S0 ground (black), S1 first excited singlet (red) [74], and the cation radical D1 doublet states (blue and green) calculated using the aug-cc-pVTZ basis set and the ωB97XD, TD-ωB97XD, and U- and RO-ωB97XD method, respectively. (b) The NICSZZ scans in monosubstituted benzene cation radicals plotted against sample point distance d(Bq) from the normal to the benzene ring passing through the ring center, which is placed in the origin. The molecule is located in the XY plane. The calculations were performed at the U-ωB97XD/aug-cc-pVTZ level.