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A Rational Way to Control the Triplet State Wave Function Confinement of Organic Chromophores: Effect of the Connection Sites and Spin Density Distribution-Guided Molecular Structure Design Principles in Bodipy Dimers
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-01-22 , DOI: 10.1021/acs.jpclett.3c03225 Yanran Wu 1 , Huaiman Cao 1 , Marcel M Bakirov 2 , Andrey A Sukhanov 2 , Jiayu Li 3 , Sheng Liao 3 , Xiao Xiao 1 , Jianzhang Zhao 1, 4 , Ming-De Li 3 , Yuri E Kandrashkin 2
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-01-22 , DOI: 10.1021/acs.jpclett.3c03225 Yanran Wu 1 , Huaiman Cao 1 , Marcel M Bakirov 2 , Andrey A Sukhanov 2 , Jiayu Li 3 , Sheng Liao 3 , Xiao Xiao 1 , Jianzhang Zhao 1, 4 , Ming-De Li 3 , Yuri E Kandrashkin 2
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To study the intersystem crossing (ISC) and the spatial confinement of the triplet excited states of organic chromophores, we prepared a series of Bodipy dimers. We found that the connection position of the two units has a significant effect on the absorption and fluorescence. Singlet oxygen quantum yields of 3.8–12.4% were observed for the dimers, which are independent of solvent polarity. Nanosecond transient absorption spectra indicate the population of long-lived triplet excited states with lifetimes (τT) of 45–454 μs. Pulsed laser-excited time-resolved electron paramagnetic resonance (TREPR) spectra show that the T1 triplet states are essentially delocalized, which is different from the case for the previously reported Bodipy dimers. The TREPR spectra of the triplet states imply that the delocalization over the whole dimer essentially depends on the electron density of the carbon atoms at the connection sites. This property may become a universal rule for controlling the T1 state confinement in multichromophore organic molecules.
中文翻译：
控制有机发色团三重态波函数限域的合理方法：Bodipy二聚体中连接位点和自旋密度分布的影响-引导分子结构设计原理
为了研究有机发色团三重激发态的系间窜越（ISC）和空间限制，我们制备了一系列Bodipy二聚体。我们发现两个单元的连接位置对吸收和荧光有显着影响。观察到二聚体的单线态氧量子产率为 3.8-12.4%，这与溶剂极性无关。纳秒瞬态吸收光谱表明寿命 (τ T ) 为 45–454 μs 的长寿命三重激发态群。脉冲激光激发时间分辨电子顺磁共振（TREPR）光谱表明T 1三重态本质上是离域的，这与之前报道的Bodipy二聚体的情况不同。三重态的 TREPR 谱表明整个二聚体的离域本质上取决于连接位点碳原子的电子密度。该性质可能成为控制多发色团有机分子中T 1态限制的普遍规则。
更新日期：2024-01-22
中文翻译：
控制有机发色团三重态波函数限域的合理方法：Bodipy二聚体中连接位点和自旋密度分布的影响-引导分子结构设计原理
为了研究有机发色团三重激发态的系间窜越（ISC）和空间限制，我们制备了一系列Bodipy二聚体。我们发现两个单元的连接位置对吸收和荧光有显着影响。观察到二聚体的单线态氧量子产率为 3.8-12.4%，这与溶剂极性无关。纳秒瞬态吸收光谱表明寿命 (τ T ) 为 45–454 μs 的长寿命三重激发态群。脉冲激光激发时间分辨电子顺磁共振（TREPR）光谱表明T 1三重态本质上是离域的，这与之前报道的Bodipy二聚体的情况不同。三重态的 TREPR 谱表明整个二聚体的离域本质上取决于连接位点碳原子的电子密度。该性质可能成为控制多发色团有机分子中T 1态限制的普遍规则。
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