According to Figure compounds. We thus proceeded to model the excited states using the second order algebraic diagrammatic construction (ADC(2)) with the cc-pVDZ basis set using the spin component scaling (SCS-) approximation. The different density plots of the low-lying singlet and triplet excited states are shown in Figure . The S1 difference densities of both emitters show similar patterns to that of DiKTa (Figures and). Based on the charge-transfer distance, DCT < 0.6 Å, we assign these excited states to be SRCT (Table ). For both emitters, there are small contributions to the difference density from the peripheral donors. Specifically, the decreased density of 3DPA-DiKTa is mostly localized on the nitrogen atoms of the DPA groups, which will increase the electron-donating strength of the substituent, contributing to a more stabilized S1 state, while the decreased density of 3TPA-DiKTa is mostly located on the phenyl rings of the TPA groups, thereby having less of an influence on the energy of the S1 state relative to the DPA groups in 3DPA-DiKTa. The presence of the phenylene bridge between the DPA groups and the DiKTa core in 3TPA-DiKTa reduces the HOMO and LUMO overlap but also increases the oscillator strength (f) in 3TPA-DiKTa in comparison to 3DPA-DiKTa (0.29 vs 0.18, respectively). The S2 state of 3TPA-DiKTa has a typical n-p * character, while for 3DPA-DiKTa S2 has similar difference density to S1. According to our previous study, the SRCT should dominate the S1 emission process under a low polarity environment. The predicted S1/T1 energies for 3TPA-DiKTa and 3DPA-DiKTa are 3.