3CzIPN分子热活化延迟荧光机制的理论研究

摘要

运用含时密度泛函理论(TD-DFT)方法,在以苯为溶剂的可极化连续模型(PCM)下,研究了2,4,6-三(9-咔唑基)-间苯二腈(3CzIPN)分子发生热活化延迟荧光(TADF)的反应机制.计算结果表明,3CzIPN分子的单-三态能量差非常小,仅为0.124 eV,这对反系间窜越(RISC)非常有利.此外,3CzIPN分子的RISC速率达到了104数量级,表明3CzIPN分子可能是一个潜在的TADF发射体.%With time-dependent density functional theory (TDDFT) method and the polarizable continuum model (PCM) using benzene as solvent the thermally activated delayed fluorescence (TADF) mechanism of 2,4,6-tri(9H-carbazol-9-yl)isophthalonitrile (3CzIPN) was investigated.The present studies reveal that the singlet-triplet energy difference of the 3CzIPN molecule is very small (0.124 eV), which is favorable for the reverse intersystem crossing (RISC).In addition, the RISC rate of 3CzIPN is calculated to be in 104 order of magnitude, which means that the 3CzIPN molecule could be a potential TADF emitter.