Mesomerism induced temperature-dependent multicomponent phosphorescence emissions in ClBDBT,Chemical Science

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Mesomerism induced temperature-dependent multicomponent phosphorescence emissions in ClBDBT
Chemical Science ( IF 7.6 ) Pub Date : 2023-08-17 , DOI: 10.1039/d3sc03963c
Zexing Qu ₁ , Yujie Guo ₁ , Jilong Zhang ₁ , Zhongjun Zhou ₁

Affiliation

Quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) methods were applied to systematically investigate the temperature-dependent phosphorescence emission of dibenzo[b,d]thiophen-2-yl(4-chlorophenyl)methanone (ClBDBT) and its derivatives. The calculated temperature-dependent spectra on the lowest triplet state (T₁) are in good agreement with the experimental observations, which means that the two-component white light emission should stem from the T₁ state. The further MD simulations demonstrate the existence of two mesomerism structures at room temperature which can emit two lights simultaneously. The multi-component light emissions induced by mesomerism structures have advantages in balancing the distribution of excitons which could be beneficial to obtain pure white light along with stable Commission Internationale de l'Éclairage (CIE) coordinates. We hope this mesomerism concept can be further used to design new white light emitters based on room-temperature phosphorescence.

中文翻译：

ClBDBT 中介晶现象诱导的温度依赖性多组分磷光发射

应用量子力学/分子力学（QM/MM）和分子动力学（MD）方法系统研究了二苯并[b,d]噻吩-2-基（ 4-氯苯基）甲酮（ClBDBT）和它的衍生物。计算出的最低三重态（T ₁）的温度相关光谱与实验观察结果非常吻合，这意味着双组分白光发射应该源于T ₁态。进一步的MD模拟证明了室温下存在两种可以同时发出两种光的介晶结构。介晶结构诱导的多组分光发射在平衡激子分布方面具有优势，这有利于获得纯白光以及稳定的国际照明委员会（CIE）坐标。我们希望这种介观现象概念可以进一步用于设计基于室温磷光的新型白光发射器。

更新日期：2023-08-17

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