化学
发色团
单重态裂变
光化学
单重态
平面的
有机化学
分子
激发态
核物理学
计算机科学
三重态
物理
计算机图形学(图像)
作者
Aswathy V. Girija,Weixuan Zeng,William K. Myers,Rachel C. Kilbride,Daniel T. W. Toolan,Cheng Zhong,Felix Plasser,Akshay Rao,Hugo Bronstein
摘要
Singlet fission in organic chromophores holds the potential for enhancing photovoltaic efficiencies beyond the single-junction limit. The most basic requirement of a singlet fission material is that it has a large energy gap between its first singlet and triplet excited states. Identifying such compounds is not simple and has been accomplished either through computational screening or by subtle modifications of previously known fission materials. Here, we propose an approach that leverages ground and excited-state aromaticity combined with double-bond conformation to establish simple qualitative design rules for predicting fundamental optical properties without the need for computational modeling. By investigating two Pechmann dye isomers, we demonstrate that although their planarity and degree of charge transfer are similar, singlet fission is active in the isomer with a
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