Hypsochromic solvent shift of the charge separation band in ionic donor–acceptor Li+@C60⊂[10]CPP

Abstract

In this work, we study computationally, using the DFT/TDDFT approach, the photoinduced electron transfer (PET) in CPP-based donor–acceptor supramolecules C₆₀⊂[10]CPP and Li⁺@C₆₀⊂[10]CPP. Based on the analysis of the excited states we find a system, Li⁺@C₆₀⊂[10]CPP, which shows anomalous solvent effects, i.e., destabilization of charge separated states by polar medium.