Differences in carbonyl groups and boron acceptors in MR-TADF and full-color emission merging strategies: A theoretical study

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-23 DOI:10.1002/qua.27454
Shengyao Huang, Kunsheng Zhang, Limei Tang, Ling Chen, Yujiao Luo, Yuman Li, Wei Shen
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Abstract

Multi-resonant thermally activated delayed fluorescent (MR-TADF) materials, which combine large oscillator strengths, small singlet-triplet energy gaps, high photoluminescence quantum yields, and color purity, have attracted great interest in both experimental and theoretical research in recent years. However, the differences between two classes of MR-TADF, utilizing carbonyl groups and boron atoms as acceptors respectively, have not been clearly delineated, and the implementation of strategies combining both is extremely limited. This limitation hampers the diversity in composition and structure of MR-TADF. In this study, we employed boron as the central acceptor and carbonyl groups as peripheral acceptors, designing and investigating 7 merged systems of MR-TADF molecules. Calculations revealed that, in contrast to the strong acceptor characteristics of boron atoms, carbonyl groups do not exhibit absolute acceptor features, and their resonance effects depend on the surrounding environment. This unique resonance effect induces LRCT features to varying degrees, enabling the emission coverage of these molecules across almost the entire visible spectrum (theoretical emission wavelengths covering 452–751 nm). We gained an understanding of the differences between boron acceptors and carbonyl groups, achieving full-color emission by adjusting only the MR cores. This provides insights into the rational design of complex-component full-color MR-TADF emitters.

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MR-TADF 和全色发射合并策略中羰基和硼受体的差异:理论研究
多共振热激活延迟荧光(MR-TADF)材料集振荡器强度大、单线-三线能隙小、光致发光量子产率高和颜色纯正等优点于一身,近年来在实验和理论研究中都引起了极大的兴趣。然而,分别利用羰基和硼原子作为受体的两类 MR-TADF 之间的差异尚未明确划分,将两者结合起来的策略的实施也极为有限。这种限制阻碍了 MR-TADF 在组成和结构上的多样性。在本研究中,我们以硼为中心受体,以羰基为外围受体,设计并研究了 7 种 MR-TADF 分子的合并体系。计算发现,与硼原子的强受体特性不同,羰基并不表现出绝对的受体特性,其共振效应取决于周围环境。这种独特的共振效应在不同程度上诱导了 LRCT 特性,使这些分子的发射范围几乎覆盖了整个可见光谱(理论发射波长为 452-751 纳米)。我们了解了硼受体和羰基之间的差异,仅通过调整磁共振核心就能实现全色发射。这为合理设计复杂成分的全色 MR-TADF 发射器提供了启示。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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