Charge transfer within excited states of boron/nitrogen doped polycyclic aromatic hydrocarbons

CT state was characterized for three of the suggested doped PAHs. Interestingly, in one of these cases, the CT state was dominated by a double excitation character. Beyond this case, it turned out that most of the other excitations also have a strong double excitation component. This fact makes MR calculations highly desirable for accurate investigations, as SR methods such as ADC(2) and TD-DFT become questionable in many cases.