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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems
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Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems

机译：共价连接系统中分子内单重态裂变电子耦合的设计原理

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摘要

We theoretically investigate the singlet fission in three types of covalently-linked systems, that is, ortho-, meta- and para-linked pentacene dimers, where these are shown to have significantly different singlet fission rates. Each molecule is composed of two chromophores (pentacenes), which are active sites for singlet fission, and covalent bridges linking them. We clarify the origin of the difference in the electronic couplings in these systems, which are found to well support a recent experimental observation. It is also found that the next-nearest-neighbor interaction is indispensable for intramolecular singlet fission in these systems. On the basis of these results, we present design principles for efficient intramolecular singlet fission in covalently-linked systems and demonstrate the performance by using several novel conjugated linkers.
机译：我们从理论上研究了三种共价连接的系统中的单重态裂变，即邻，间和对联并五苯二聚体，其中这些具有明显不同的单重态裂变速率。每个分子由两个发色团（戊烯）组成，它们是单线态裂变的活性位点，并且是连接它们的共价桥。我们弄清了这些系统中电子耦合差异的起因，发现它们很好地支持了最近的实验观察。还发现在这些系统中，分子内单线态裂变不可或缺的是下一近邻相互作用。基于这些结果，我们提出了在共价连接的系统中有效的分子内单线态裂变的设计原理，并通过使用几种新型的共轭连接体证明了其性能。

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