Diagrammatic Exciton Basis Theory of the Photophysics of Pentacene Dimers,The Journal of Physical Chemistry Letters

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Diagrammatic Exciton Basis Theory of the Photophysics of Pentacene Dimers
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-09-06 00:00:00 , DOI: 10.1021/acs.jpclett.7b01829
Souratosh Khan ₁ , Sumit Mazumdar ₁

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Covalently linked acene dimers are of interest as candidates for intramolecular singlet fission. We report many-electron calculations of the energies and wave functions of the optical singlets, the lowest triplet exciton, and the triplet–triplet biexciton, as well as the final states of excited state absorptions from these states in a family of phenyl-linked pentacene dimers. While it is difficult to distinguish the triplet and the triplet–triplet from their transient absorptions in the 500–600 nm region, by comparing theoretical transient absorption spectra against earlier and very recent experimental transient absorptions in the near- and mid-infrared, we conclude that the end product of photoexcitation in these particular bipentacenes is the bound triplet–triplet and not free triplets. We predict additional transient absorptions at even longer wavelengths, beyond 1500 nm, to the equivalent of the classic 2¹A_g^– in linear polyenes.

中文翻译：

并五苯二聚体光物理的图解激子基础理论

共价连接的并苯二聚体作为分子内单线态裂变的候选者是令人感兴趣的。我们报告了光学单重态，最低的三重态激子和三重态-三重态双激子的能量和波函数的多电子计算，以及在苯基连接的并五苯中这些态的激发态吸收的最终态二聚体。尽管很难将三重态和三重态-三重态与它们在500-600 nm范围内的瞬态吸收区分开，但通过将理论瞬态吸收光谱与近红外和中红外的较早和最近的实验瞬态吸收进行比较，我们得出结论在这些特定的双戊烯中，光激发的最终产物是结合的三重态-三重态，而不是游离的三重态。¹ A _g^–线性多烯。

更新日期：2017-09-06

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