TD-DFT of Diketopyrrolopyrrole (DPP) Annihilators

Molecular geometry of the excited triplet and singlet state energies of DPP derivatives (DPP-S-Th, DPP-Th, DPP-S-2tb-Th, and DPP-2tb-Th) were modelled using the quantum chemistry software ORCA. Density functional theory (DFT) geometry optimization was performed using the B3LYP/6-31G(d) functional/basis set in a vacuum. The T1, T2 and S1 energies were obtained by employing time dependent DFT calculations with the same functional/basis set.