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Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-08-24 00:00:00 , DOI: 10.1021/acs.jpcc.6b07666
Xintian Feng 1 , David Casanova 2, 3 , Anna I. Krylov 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-08-24 00:00:00 , DOI: 10.1021/acs.jpcc.6b07666
Xintian Feng 1 , David Casanova 2, 3 , Anna I. Krylov 1
Affiliation
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Electronic factors controlling singlet fission (SF) rates are investigated in four-chromophore model systems comprising two covalently linked dimers of tetracene. By using adiabatic framework and wave function analysis tools, we show that the lowest singlet multiexciton states are localized on the individual molecules. The intermolecular ME states, in which the triplet excitons reside on separate moieties, are higher in energy and are not accessible from the lowest singlet excitonic state. Although the electronic states from the excitonic/charge-resonance band are delocalized over the four chromophores, the calculations suggest that the essential electronic properties controlling the rates of SF depend largely on the electronic properties of the individual covalently linked chromophores, owing to the strong through-bond couplings.
中文翻译:
共价连接的二聚体的分子内和分子间单线态裂变
在包含两个并四价共价连接的二聚体的四色团模型系统中研究了控制单线裂变(SF)速率的电子因子。通过使用绝热框架和波函数分析工具,我们表明最低的单重态多激子态位于单个分子上。三线态激子驻留在不同部分上的分子间ME状态能量较高,并且从最低的单线态激子态无法接近。尽管来自激子/电荷共振带的电子态在四个生色团上都离域化,但计算表明,由于SF的强通透性,控制SF速率的基本电子性质在很大程度上取决于各个共价连接的生色团的电子性质。键联轴器。
更新日期:2016-08-24
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
共价连接的二聚体的分子内和分子间单线态裂变
在包含两个并四价共价连接的二聚体的四色团模型系统中研究了控制单线裂变(SF)速率的电子因子。通过使用绝热框架和波函数分析工具,我们表明最低的单重态多激子态位于单个分子上。三线态激子驻留在不同部分上的分子间ME状态能量较高,并且从最低的单线态激子态无法接近。尽管来自激子/电荷共振带的电子态在四个生色团上都离域化,但计算表明,由于SF的强通透性,控制SF速率的基本电子性质在很大程度上取决于各个共价连接的生色团的电子性质。键联轴器。