论文标题
氯对热延迟活化荧光分子的内部过渡速率和激发态的影响3czclipn
Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN
论文作者
论文摘要
我们分析了热激活的延迟荧光（TADF）分子3CZClipn的内部过渡速率和单线 - 三曲线能隙，该分子最近作为有效的光催化剂引入。在TADF膜中通常观察到的非单调指数衰变的分布和起源是通过分析瞬态荧光和逆laplace逆变换来揭示的。引入了一个数值稳健的全局速率拟合例程，该例程通过对完整的数据集进行建模来提取所有相关的TADF参数。为了比较和验证结果，所有方法也应用于众所周知的4CZIPN。通过将低浓度的TADF分子嵌入聚苯乙烯膜中来讨论分子基质的影响。最后，将量子化学计算与实验结果进行了比较，以证明氯原子增加了相关状态的电荷转移特征，从而减少了单线 - 三曲线能量隙。
We analyze internal transition rates and the singlet-triplet energy gap of the thermally activated delayed fluorescence (TADF) molecule 3CzClIPN, which recently was introduced as an efficient photocatalyst. Distribution and origin of the non-monoexponential decays, which are commonly observed in TADF films, are revealed by analysis of transient fluorescence with an inverse Laplace transform. A numerically robust global rate fit routine, which extracts all relevant TADF parameters by modeling the complete set of data, is introduced. To compare and verify the results, all methods are also applied to the well-known 4CzIPN. The influence of the molecular matrix is discussed by embedding low concentrations of TADF molecules in polystyrene films. Finally, quantum chemical calculations are compared to the experimental results to demonstrate that the chlorine atom increases the charge transfer character of the relevant states, resulting in a reduction of the singlet-triplet energy gap.
