To gain insight into the electronic structure of 4PXZPh-[10]CPP, DFT and TDA-DFT calculations were performed on both 4PXZPh-[10]CPP and the reference compound [10]CPP. The ground state (S0), S1, T1, and higher triplet excited states (up to T5) geometries were calculated in the gas phase at the PBE0/6-31g(d, p) level of theory. As shown in Figure