Fig. 7.
A Parametrisation of the calculated ELUMOs with an experimental subset using a previously described method. B Application of the parametrisation to the library. While the N,N′-library spans a very local energy range, the 6,6′-library shows more pronounced changes in the ELUMO and thus its reduction potentials. The 6,6′-substitution pattern does not follow the same trend as the N,N′-substitution pattern regarding the ELUMO (see discussion in the text). Thus, we did not further analyse the 6,6′-substitution patterns with the method mentioned above, but we included the parametrised values only for a general overview.