dBr-tBu-DiKTa was obtained according to our previous work , which was then converted into boronic ester The optimized geometries of the ground states and electronic structures of TPPO-tBu-DiKTa and TPA-tBu-DiKTa were calculated using Density Functional Theory (DFT) at the PBE0/6-31G(d,p) level. As shown in DiKTa (-6.20/-2.23 eV) . By contrast, due to the strong electron-donating ability of the TPA moiety, the HOMO is localized on this fragment in TPA-tBu-DiKTa and the HOMO and LUMO energies are significantly destabilized compared to those of TPPO-tBu-DiKTa at -5.21 and -2.08 eV. The state energies and difference densities were calculated using Spin-Component Scaling second-order algebraic diagrammatic construction (SCS-(ADC)2/cc-pVDZ) as this level of theory has been demonstrated to offer accurate predictions of the energies of the excited states transitions. attributed to the SRCT S0-S1 absorption transitions. The higher molar absorptivity of this band in TPA-tBu-DiKTa compared to that in TPPO-tBu-DiKTa is correlated to the higher calculated oscillator strength of the S0-S1 transition (0.20 for TPPO-tBu-DiKTa and 0.25 for TPA-tBu-DiKTa). The small bathochromic shifting of these bands compared to that of DiKTa (433 nm) indicates that the peripheral groups weakly affect the electronic properties of the DiKTa core. TPPO-tBu-DiKTa and TPA-tBu-DiKTa both show narrowband emission at 472 and 481 nm, with FWHMs of 28 nm/0.16 eV and 43 nm/0.25 eV, respectively. The smaller Stokes shift and narrower emission for TPPO-tBu-DiKTa illustrate the smaller degree of geometry relaxation between ground and excited states in this compound.