Luminescent Radicals Based on the Tris(trichlorophenyl)methyl acceptor: How to Choose the Donor Component

IF 9.6 1区化学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

ACS Materials Letters Pub Date : 2025-03-27 DOI:10.1021/acsmaterialslett.5c0031410.1021/acsmaterialslett.5c00314

Eunkyung Cho, Qi Sun, Eleanor Patricia McBride, Jean-Luc Brédas* and Veaceslav Coropceanu*,

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Abstract

The donor–acceptor (D-A^•) radicals containing the tris(2,4,6-trichlorophenyl)methyl (TTM^•) acceptor have recently received much attention in view of their efficient luminescence. Since TTM^• is structurally alternant, based on the orbital-pairing features described for alternant hydrocarbons, it was proposed that the D-A^• molecule could exhibit emissive properties only when the donor component is nonalternant. This hypothesis seemed to be validated by the synthesis of the alternant TTM^•-tetracene system, which was measured to be nonemissive. While some experimental findings have deviated from the alternant rule, the underlying mechanism remains unclear. Here, we investigate quantum mechanically the excited-state properties of a series of TTM^•-acene radicals. The results of our high-level calculations highlight that alternant hydrocarbons should not be disregarded in the design of radical emitters, rationalize the absence of emission in TTM^•-tetracene, and lead to a set of simple rules to obtain highly luminescent TTM-D emitters.

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基于三（三氯苯基）甲基受体的发光自由基：如何选择给体组分

含有三（2,4,6-三氯苯基）甲基（TTM•）受体的给受体（D-A•）自由基由于其发光效率高，近年来受到广泛关注。由于TTM•在结构上是交替的，基于交替碳氢化合物的轨道对特征，我们提出D-A•分子只有在供体组分不交替时才能表现出发射性质。这一假设似乎被交替的TTM•-四烯体系的合成所证实，该体系被测量为无发射。虽然一些实验结果偏离了交替规则，但其潜在机制仍不清楚。在这里，我们用量子力学的方法研究了一系列的TTM•-acene自由基的激发态性质。我们的高级计算结果强调了在设计自由基发射器时不应忽略替代碳氢化合物，合理地解释了TTM•-四烯中没有发射，并得出了一套简单的规则来获得高发光的TTM- d发射器。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

ACS Materials Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

14.60

自引率

3.50%

发文量

261

期刊介绍： ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.