Designs of Singlet Fission Chromophores with a Diazadiborinine Framework**,ChemPhotoChem

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Designs of Singlet Fission Chromophores with a Diazadiborinine Framework**
ChemPhotoChem ( IF 3.0 ) Pub Date : 2020-06-03 , DOI: 10.1002/cptc.202000081
Ekadashi Pradhan ₁ , Jordan N. Bentley ₁ , Christopher B. Caputo ₁ , Tao Zeng ₁

Affiliation

In 2016, a diazadiborinine molecule was synthesized (Nature Commun. 2016, 7, 11871). The core structure of this molecule is a 6‐membered π system with a trans stitching up of two NCB fragments. This core structure is identical to a model singlet fission chromophore that one of us (T.Z.) proposed in 2014 (J. Am. Chem. Soc. 2014, 136, 12638–12647.) Inspired by this resemblance, we performed quantum chemistry calculations to design a series of singlet fission chromophores based on the diazadiborinine framework. The essence is to impair the aromaticity of the diazadiborinine framework by substitutions and/or additions so that diradical resonance structures gain higher weight in the ground states of the designed chromophores.

中文翻译：

具有二氮杂硼烷骨架的单重态裂变生色团的设计**

在2016年，一个diazadiborinine分子合成（自然COMMUN。2016，7，11871）。该分子的核心结构是一个6元π系统，具有两个NCB片段的反式缝合。该核心结构是相同的（TZ）我们中的一个在2014年（提出了一个模型单峰裂变生色J.化学会会志。2014，136，12638–12647。）受到这种相似性的启发，我们进行了量子化学计算，以基于二氮杂硼硼烷骨架设计了一系列单重态裂变生色团。实质是通过取代和/或添加来损害二氮杂硼硼烷骨架的芳香性，从而使双自由基共振结构在设计发色团的基态下获得更高的重量。

更新日期：2020-06-03

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