Efficient room-temperature phosphorescence based on a pure organic sulfur-containing heterocycle: folding-induced spin–orbit coupling enhancement†,Materials Chemistry Frontiers

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Efficient room-temperature phosphorescence based on a pure organic sulfur-containing heterocycle: folding-induced spin–orbit coupling enhancement†
Materials Chemistry Frontiers ( IF 6.0 ) Pub Date : 2018-08-08 00:00:00 , DOI: 10.1039/c8qm00320c
Haichao Liu _{1,

2,

3,

4,

5} , Yu Gao _{1,

2,

3,

4,

5} , Jungang Cao _{2,

3,

4,

5} , Tingxuan Li _{2,

3,

4,

5} , Yating Wen _{1,

2,

3,

4,

5} , Yunpeng Ge _{1,

2,

3,

4,

5} , Lili Zhang _{2,

3,

4,

5} , Guocui Pan _{2,

3,

4,

5} , Tong Zhou _{2,

3,

4,

5} , Bing Yang _{1,

2,

3,

4,

5}

Affiliation

The development of metal-free room-temperature phosphorescence (RTP) emitters is a very challenging task, due to one of the most critical issues in pure organic systems: very weak spin–orbit coupling (SOC). Herein, we report a novel mechanism of folding-induced SOC enhancement, which is mainly responsible for an efficient RTP of thianthrene (TA), a pure organic sulfur-containing heterocycle. In a rigid environment, SOC is significantly triggered by the folding along the S⋯S axis, arising from the orthogonality between the non-bonding p_z-orbitals of the S atoms and the π-orbitals of the phenyl rings that results in a ¹(n,σ*) transition configuration at the bend in essence. A single-molecule doped poly(methyl methacrylate) (PMMA) film of TA exhibits strong RTP emission once deoxygenated, which enables highly-sensitive oxygen-sensing. This work provides a novel strategy to design high-efficiency pure organic RTP materials using a folding-induced SOC enhancement mechanism.

中文翻译：

基于纯有机含硫杂环的高效室温磷光：折叠诱导的自旋-轨道耦合增强†

由于纯有机系统中最关键的问题之一：非常弱的自旋轨道耦合（SOC），开发无金属的室温磷光（RTP）发射器是一项非常具有挑战性的任务。在这里，我们报告了一种新型的折叠诱导SOC增强的机制，这主要是对蒽（TA）（一种纯有机含硫杂环）的有效RTP负责。在刚性环境中，SOC是由沿S⋯S轴的折叠显着触发的，这是由于S原子的非键合p _z轨道与苯环的π轨道之间的正交性导致的，结果为¹（n，σ*）本质上是弯曲处的过渡构型。TA的单分子掺杂聚（甲基丙烯酸甲酯）（PMMA）膜一旦脱氧，便会显示出强大的RTP发射，从而实现了高灵敏度的氧感应。这项工作提供了一种新颖的策略，可以利用折叠诱导的SOC增强机制设计高效的纯有机RTP材料。

更新日期：2018-08-08

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