Molecules Screening and Electronic Effects of N/C==O-based MR-TADF Materials with Narrow Blue Emission
Based on the advantages of high color purity,multi-resonance thermally activated delayed fluorescence(MR-TADF)materials have attracted significant attention for their potential value in high-precision displays.This work took 12,12-dimethyl-4H-benzo[9,1]quinolino[3,4,5,6,7-defg]acridine-4,8(12H)-dione(DQAO)as the core skeleton,intro-ducing sidechain groups with different electronic properties and performing virtual screening and fluorescence performance evaluation on molecular structures.A set of potential molecules with both narrow bands and deep blue emission were de-signed,and strategy for high-performance luminescent materials based on N/C==O was proposed.This study comprehensive-ly evaluated the emission characteristics such as triplet-singlet energy splitting(ΔEST),oscillator strength,and wavelength of over 70 candidates via quantum chemical methods.It was found that electron acceptors substituted at the N-position are condu-cive to enhancing oscillator strength and reducing reorganization energy(Eλ),which estimates the full width at half maxima(FWHM)of the emission,while electron donors tend to reduce the ΔEST.The results of this study indicate that regulating the electronic properties of N-position substituents will significantly reduce the ΔEST of MR-TADF molecules,effectively en-hance their oscillator strength,and achieve the desired emission wavelength,thereby realizing high-performance narrow-band emission characteristics.This study not only provides new molecular design ideas and effective structural data sets for the efficient design of MR-TADF molecules but also lays the theoretical foundation for further optimizing the performance of fluorescent materials based on the advantages of the N-position and the electronic properties of modifying groups.
full width at half maximadonor-acceptorreorganization energyvirtual screening
万方数据
维普
