Design of the Smallest Intramolecular Singlet Fission Chromophore with the Fastest Singlet Fission,The Journal of Physical Chemistry Letters

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Design of the Smallest Intramolecular Singlet Fission Chromophore with the Fastest Singlet Fission
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2022-11-23 , DOI: 10.1021/acs.jpclett.2c03131
Ekadashi Pradhan ₁ , Tao Zeng ₁

Affiliation

We designed an intramolecular singlet fission (iSF) chromophore, pyrazino[2,3-g]quinoxaline-1,4,6,9-tetraoxide. Appropriate substitutions into anthracene enhance the tetraradical character, so that the molecule accommodates a pair of triplet excitons in its lowest singlet excited state. Our simulation showed a 16 fs fast iSF of the design, which is a new record. The design also sets a new record of small size iSF chromophore and high exciton density. The design can be synthesized by oxidizing the tertiary N centers of the existent pyrazino[2,3-g]quinoxaline.

中文翻译：

具有最快单线态裂变的最小分子内单线态裂变发色团的设计

我们设计了分子内单线态裂变 (iSF) 发色团，吡嗪并 [2,3- g ] 喹喔啉-1,4,6,9-四氧化物。对蒽的适当取代增强了四自由基特征，因此该分子在其最低单线态激发态下容纳一对三线态激子。我们的仿真显示该设计的 16 fs 快速 iSF，这是一个新记录。该设计还创造了小尺寸 iSF 发色团和高激子密度的新记录。该设计可以通过氧化现有吡嗪并[2,3- g ]喹喔啉的叔氮中心来合成。

更新日期：2022-11-23

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