Harvesting high-energy excited-state energy is still challenging in organic chromophores. An introduction of boron atoms along the short axis of the diazapentacene backbone induces multiple emission characteristics. Our studies reveal that the weak molecular orbital (MO) coupling of the S₃–S₁ transition is responsible for the slow internal conversion rates. Such MO coupling-regulated anti-Kasha emission is different from the large band gap-induced anti-Kasha emission character of classical azulene derivatives. Theoretical studies reveal that a strong MO coupling of the S₃–S₀ transition is responsible for the higher photoluminescence quantum yield of the anti-Kasha emission in a more polar solution (tetrahydrofuran: 11%; cyclohexane: 0%). Such an MO coupling factor is generally overlooked in anti-Kasha emitters reported previously. Furthermore, the multiple emission can be regulated by solvent polarity, solvent temperature, and fluoride anion binding. As a proof of concept of harvesting high-energy emission, the multiple emission character has allowed us to design single-molecule white-light-emitting materials.

中文翻译：

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通过分子轨道耦合的调谐对硼官能化二氮杂五苯进行多激发态工程

在有机发色团中收集高能激发态能量仍然具有挑战性。沿二氮杂并五苯骨架的短轴引入硼原子会产生多种发射特性。我们的研究表明，S ₃ -S ₁跃迁的弱分子轨道 (MO) 耦合是造成内部转化率缓慢的原因。这种 MO 耦合调节的反 Kasha 发射不同于经典的薁衍生物的大带隙诱导的反 Kasha 发射特征。理论研究表明 S ₃ –S ₀的强 MO 耦合转变是导致在极性更强的溶液（四氢呋喃：11%；环己烷：0%）中反卡沙发射的更高光致发光量子产率的原因。这种 MO 耦合因子在先前报道的反 Kasha 发射器中通常被忽略。此外，多重发射可以通过溶剂极性、溶剂温度和氟阴离子结合来调节。作为收集高能发射概念的证明，多重发射特性使我们能够设计单分子白光发光材料。