Quantum chemistry − guided design of luminescent Triphenylene − based co-crystals: Unveiling heavy atom for enhanced fluorescence lifetime

IF 1.7 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth Pub Date : 2024-09-29 DOI:10.1016/j.jcrysgro.2024.127907

Yidan Xie, Pengfei Wu, Wenxiu Yao, Xinyu Shen, Shuwei Xia, Liangmin Yu

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引用次数: 0

Abstract

This study employed quantum chemical methods to predict and synthesize three luminescent cocrystals. Utilizing Triphenylene as the electron donor and 1,2,4,5-tetracyanobenzene (TCNB), 2,3,5,6-tetrafluoroterephthalonitrile (TFP), and 2,3,5,6-tetrachloroterephthalonitrile (TCP) as acceptors, the structures and internal interactions of these cocrystals were analyzed. The predominant interactions observed were charge transfer, hydrogen bonding, and π-π interactions. Notably, the Triphenylene-TCP cocrystal exhibited a significantly extended fluorescence lifetime compared to the other two. Further investigations, employing time-dependent density functional theory (TD-DFT) on Triphenylene-TCP, suggested that intersystem crossing (ISC) and reverse intersystem crossing (RISC) mechanisms contribute to the prolonged fluorescence lifetime. This study offers valuable insights into the design of supramolecular cocrystals to enhance the performance of organic fluorescent materials.

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量子化学引导下的三苯基发光共晶体设计：揭开重原子的神秘面纱，提高荧光寿命

本研究采用量子化学方法预测并合成了三种发光共晶体。以三苯基膦为电子供体，1,2,4,5-四氰基苯（TCNB）、2,3,5,6-四氟对苯二腈（TFP）和 2,3,5,6-四氯对苯二腈（TCP）为受体，分析了这些共晶体的结构和内部相互作用。观察到的主要相互作用有电荷转移、氢键和 π-π 相互作用。值得注意的是，与其他两种共晶体相比，三苯乙烯-三氯丙烯共晶体的荧光寿命明显延长。利用时间相关密度泛函理论（TD-DFT）对三苯-三氯丙烯进行的进一步研究表明，系统间交叉（ISC）和反向系统间交叉（RISC）机制有助于延长荧光寿命。这项研究为设计超分子共晶体以提高有机荧光材料的性能提供了宝贵的见解。

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来源期刊

Journal of Crystal Growth 化学-晶体学

CiteScore

3.60

自引率

11.10%

发文量

373

审稿时长

65 days

期刊介绍： The journal offers a common reference and publication source for workers engaged in research on the experimental and theoretical aspects of crystal growth and its applications, e.g. in devices. Experimental and theoretical contributions are published in the following fields: theory of nucleation and growth, molecular kinetics and transport phenomena, crystallization in viscous media such as polymers and glasses; crystal growth of metals, minerals, semiconductors, superconductors, magnetics, inorganic, organic and biological substances in bulk or as thin films; molecular beam epitaxy, chemical vapor deposition, growth of III-V and II-VI and other semiconductors; characterization of single crystals by physical and chemical methods; apparatus, instrumentation and techniques for crystal growth, and purification methods; multilayer heterostructures and their characterisation with an emphasis on crystal growth and epitaxial aspects of electronic materials. A special feature of the journal is the periodic inclusion of proceedings of symposia and conferences on relevant aspects of crystal growth.