Due to the charge transfer
character of the lowest excitation, excitation energies were also
calculated using the algebraic diagrammatic construction method
to approximate second order (ADC(2))[40]in combination with the
resolution of the identity-approach[41]and a reduced virtual space
with a cutoff level of 50 eV (RVS-50)[42]. def2-TZVP-basis sets were
used in the RVS-50 ADC(2) calculations. To obtain the electron affinities and ionization potentials, the ground state structures were
reoptimized with chargesþ1 and1. Single point calculations at
BP86/def2-TZVP/COSMO level were done using the anion, cation
and neutral structures, to obtain electron affinities and ionization
potentials[43,44]. The TURBOMOLE programme suite was used for
all calculations a reduced virtual space
with a cutoff level of 50 eV (RVS-50