R–D–A and R–D−π–A Structured AIEgens: Relationship between Electronic, Conformational Characteristics and Photophysical Properties,The Journal of Physical Chemistry B

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R–D–A and R–D−π–A Structured AIEgens: Relationship between Electronic, Conformational Characteristics and Photophysical Properties
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2022-04-13 , DOI: 10.1021/acs.jpcb.1c10834
Mingming Huang ₁ , Zhijian Wang ₁ , Zhiyong Ma ₂ , Jiping Yang ₁

Affiliation

The design of new aggregation-induced emission luminogens (AIEgens) has aroused continuous attention. The relationship between structure and performance plays an important role in guiding such efforts. In this contribution, two R–D–A- and R–D−π–A-type AIEgens were facilely designed and synthesized, that is, DPE-PTZ-CN and DPE-PTZ-PCN, with diphenylethylene as the twisted rotor structure (R), phenothiazine as electron-donor (D), and the (aryl) cyano group as electron-acceptor (A) fragments. Both luminophores were endowed with typical AIE properties, while their α_AIE (PL intensity ratio of AIEgen in a mixed solution with water fraction (f_w) = 90 vol % to that with f_w = 0) were quite different. The α_AIE for DPE-PTZ-CN was as high as 41, but it was only 3 for DPE-PTZ-PCN, in which the π-bridge (aryl linker) was introduced between its D and A groups. In addition, the push–pull electronic effect endowed both molecules with the feature of intramolecular charge transfer (ICT). The solvatochromism effect observed in solutions with different polarities confirmed the existence of the ICT process. The theoretical calculation and single crystal structure analysis revealed that the electronic structure and molecular conformation characteristics had a decisive influence on the differences in photophysical behaviors.

中文翻译：

R-D-A 和 R-D-π-A 结构化 AIEgens：电子、构象特征和光物理性质之间的关系

新型聚集诱导发光剂（AIEgens）的设计引起了人们的持续关注。结构与绩效之间的关系在指导此类努力方面发挥着重要作用。在此贡献中，轻松设计和合成了两种 R-D-A- 和 R-D-π-A 型 AIEgen，即DPE-PTZ-CN和DPE-PTZ-PCN，以二苯乙烯为扭曲转子结构(R)，吩噻嗪作为电子供体 (D)，以及 (芳基) 氰基作为电子受体 (A) 片段。两种发光体都具有典型的 AIE 特性，而它们的 α _AIE（AIEgen 在混合溶液中与水分数 ( f _w ) 的 PL 强度比 = 90 vol % 与f _w= 0) 是完全不同的。DPE-PTZ-CN的α _AIE高达 41，而DPE-PTZ-PCN只有 3 ，其中在其 D 和 A 基团之间引入了 π 桥（芳基连接基）。此外，推挽电子效应赋予两种分子分子内电荷转移（ICT）的特性。在不同极性的溶液中观察到的溶剂化显色效应证实了 ICT 过程的存在。理论计算和单晶结构分析表明，电子结构和分子构象特征对光物理行为的差异具有决定性影响。

更新日期：2022-04-13

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