Modulating the Photophysical Properties of Twisted Donor–Acceptor–Donor π-Conjugated Molecules: Effect of Heteroatoms, Molecular Conformation, and Molecular Topology,Accounts of Chemical Research

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Modulating the Photophysical Properties of Twisted Donor–Acceptor–Donor π-Conjugated Molecules: Effect of Heteroatoms, Molecular Conformation, and Molecular Topology
Accounts of Chemical Research ( IF 16.4 ) Pub Date : 2024-07-24 , DOI: 10.1021/acs.accounts.4c00353
Youhei Takeda ₁

Affiliation

Modulating the photophysical properties of organic emitters through molecular design is a fundamental endeavor in materials science. A critical aspect of this process is the control of the excited-state energy, which is essential for the development of triplet exciton-harvesting organic emitters, such as those with thermally activated delayed fluorescence and room-temperature phosphorescence. These emitters are pivotal for developing highly efficient organic light-emitting diodes and bioimaging probes. A particularly promising class of these emitters consists of twisted donor–acceptor organic π-conjugated scaffolds. These structures facilitate a spatial separation of the frontier molecular orbitals, which is crucial for achieving a narrow singlet–triplet energy gap. This narrow gap is necessary to overcome the endothermic reverse intersystem crossing process, enhancing the efficiency of thermally activated delayed fluorescence. To precisely modulate the photophysical properties of these emitting materials, it is essential to understand the electronic structures of new donor–acceptor scaffolds, especially those influenced by heteroatoms, as well as their conformations and topologies. This understanding not only improves the efficiency of these emitters but also expands their potential applications in advance technologies.

中文翻译：

调节扭曲供体-受体-供体 π 共轭分子的光物理性质：杂原子、分子构象和分子拓扑的影响

通过分子设计调节有机发射体的光物理性质是材料科学的一项基本工作。该过程的一个关键方面是激发态能量的控制，这对于开发三线态激子捕获有机发射器（例如具有热激活延迟荧光和室温磷光的发射器）至关重要。这些发射器对于开发高效有机发光二极管和生物成像探针至关重要。这些发射体中一类特别有前途的发射体由扭曲的供体-受体有机π共轭支架组成。这些结构促进了前沿分子轨道的空间分离，这对于实现狭窄的单重态-三重态能隙至关重要。这种狭窄的间隙对于克服吸热反向系间窜越过程是必要的，从而提高热激活延迟荧光的效率。为了精确调节这些发光材料的光物理性质，有必要了解新的供体-受体支架的电子结构，特别是受杂原子影响的电子结构，以及它们的构象和拓扑。这种理解不仅提高了这些发射器的效率，而且还扩展了它们在先进技术中的潜在应用。

更新日期：2024-07-24

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