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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on Singlet Fission in Aromatic Diaza s-Indacene Dimers
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Theoretical Study on Singlet Fission in Aromatic Diaza s-Indacene Dimers

机译：芳族Diaza S-稳定二聚体酶酶裂变的理论研究

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摘要

We theoretically show that diaza (N-2)-substitution to s-indacene with 4n pi-electrons, by which the number of pi-electrons in N-2-s-indacene amounts to 4n+2, is a new strategy to design efficient singlet fission (SF) molecules. By N-2-substitution, the diradical character and the exchange integral are found to be tuned moderately, leading to satisfying the excitation energy level matching condition for SF with a large triplet excitation energy. On the basis of the effective electronic coupling related to the SF rate, we explore the optimal slipstack dimer packings for fast SF. Their underlying mechanisms are well understood from the odd-electron density, resonance structure, and frontier orbital distribution, as the functions of the N-2-substituted positions. Furthermore, aromaticities of N-2-s-indacenes are evaluated explicitly on the basis of the magnetically induced current. Although N-2-s-indacenes display strengths of aromaticities similar to that of anthracene, a local decrease in aromaticity is found to correlate to the spatial feature of diradical character, i.e., odd-electron density. The present findings not only newly propose N-2-s-indacenes as feasible SF molecules but also contribute to comprehending the interplay between aromaticity and diradical electronic structures contributing to SF.
机译：我们从理论上证明，用4nπ电子取代s-茚二酮，使N-2-s-茚二酮中的π电子数达到4n+2，是设计有效单重态裂变（SF）分子的一种新策略。通过N-2代换，发现双自由基性质和交换积分被适度调谐，从而满足具有大三重态激发能的SF的激发能级匹配条件。基于与SF速率相关的有效电子耦合，我们探索了快速SF的最佳滑盖二聚体填料。从奇电子密度、共振结构和前线轨道分布以及N-2-取代位置的函数可以很好地理解它们的潜在机制。此外，N-2-s-茚二酮的芳香性根据磁感应电流进行了明确评估。尽管N-2-s-茚二酮显示出类似于蒽的芳香性强度，但发现芳香性的局部降低与双自由基特征的空间特征（即奇数电子密度）相关。目前的研究结果不仅提出N-2-s-吲哚类化合物是可行的SF分子，而且有助于理解芳香性和导致SF的双自由基电子结构之间的相互作用。

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