Figure 4.

a) UV/Vis/NIR spectrum of SQH₂ ^. in CH₂Cl₂ and its TDDFT‐computed spectrum. b) UV/Vis/NIR spectrum of QH₂ ⁺ obtained by treatment of SQH₂ ^. with an excess of NOSbF₆ and its TDDFT‐computed spectrum. Calculated data were redshifted by 24 and 54 nm, respectively. The data sets were normalized to the maximum of the absorption bands at λ=397 and 427 nm, respectively. c) Main participating orbitals of the three lowest‐energy vertical electronic transitions (TD‐UB3LYP‐D3(BJ)/def2‐TZVPP; threshold: 70 %). The α‐HOMO can be interpreted as the SOMO of the molecule.