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首页> 外文期刊>Chemistry: A European journal >Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study
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Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study

机译：轴向手性BODIPY染料的圆偏振发光：实验和计算研究

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摘要

With our new home-built circularly polarized luminescence (CPL) instrument, we measured fluorescence and CPL spectra of the enantiomeric pairs of two quasi-isomeric BODIPY DYEmers 1 and 2, endowed with axial chirality. The electronic circular dichroism (ECD) and CPL spectra of these atropisomeric dimers are dominated by the exciton coupling between the main pi-pi* transitions (550-560 nm) of the two BODIPY rings. Compound 1 has strong ECD and CPL spectra (g(lum) = 4 x 10(-3)) well reproduced by TD-DFT and SCS-CC2 (spin-component scaled second-order approximate coupled-cluster) calculations using DFT-optimized ground- and excited-state structures. Compound 2 has weaker ECD and CPL spectra (g(lum) = 4 x 10(-4)), partly due to the mutual cancellation of electric-electric and electric-magnetic exciton couplings, and partly to its conformational freedom. This compound is computationally very challenging. Starting from the optimized excited-state geometries, we predicted the wrong sign for the CPL band of 2 using TD-DFT with the most recommended hybrid and range-separated functionals, whereas SCS-CC2 or a DFT functional with full exact exchange provided the correct sign.
机译：使用我们的新型自制圆偏振发光（CPL）仪器，我们测量了两个具有轴向手性的准异构BODIPY染料1和2的对映体对的荧光和CPL光谱。这些阻转异构二聚体的电子圆二色性（ECD）和CPL光谱由两个BODIPY环的主要pi-pi *跃迁（550-560 nm）之间的激子耦合决定。化合物1具有很强的ECD和CPL谱图（g（lum）= 4 x 10（-3）），通过使用DFT优化的TD-DFT和SCS-CC2（自旋分量缩放的二阶近似耦合簇）计算可以很好地再现基态和激发态结构。化合物2的ECD和CPL光谱较弱（g（lum）= 4 x 10（-4）），部分归因于电动和电磁激子耦合的相互抵消，部分归因于其构象自由度。该化合物在计算上非常具有挑战性。从优化的激发态几何结构开始，我们使用最推荐的混合功能和范围分隔功能​​，使用TD-DFT预测了CPL带2的错误符号，而SCS-CC2或具有完全精确交换的DFT功能提供了正确的标志。

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