Molecular design of furanoacene-based singlet fission sensitizers combining diradical character and cross-substitution

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Li shen, Zhanqing Chang, Changhao Zhang, Mengyao Zhu, Xiaobo Gao, Xinwei Liu, Yue Li, Jitao Lu, Qian Wu, Qingguo Meng
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引用次数: 0

Abstract

Singlet fission (SF) suffers from the scarcity of available SF chromophores and sensitizers. Tetracene, pentacene and their derivatives, are two typical model systems for the study of SF photophysical phenomena. Herein, the analogues of polyacenes, furanoacenes and their derivatives, were evaluated as potential SF chromophores and sensitizers through a theoretical study. The primary photostability were evaluated by the frontier molecular orbital energy levels, diradical characters and SF relevant excited state energies according to the type-I and −II photodegradation mechanisms. The cross-substitutions by combining central substitutions with triple bonds and terminal substituents enhance photostability, tune the SF relevant excited states efficiently, and give more appropriate E(T1) to be SF sensitizers. This work helps to give better understanding of the electronic structures and SF capability of furanoacenes.

Abstract Image

基于呋喃并烯的单子裂变敏化剂的分子设计,兼具二拉基特性和交叉取代性
单裂变(SF)的问题在于可用的 SF 发色团和敏化剂稀缺。四碳烯、五碳烯及其衍生物是研究 SF 光物理现象的两个典型模型系统。在此,我们通过理论研究评估了作为潜在 SF 发色团和敏化剂的聚碳酸酯类似物、呋喃烯及其衍生物。根据 I 型和 II 型光降解机制,通过前沿分子轨道能级、二极性特征和 SF 相关激发态能量评估了主要光稳定性。通过将中心取代与三键和末端取代基相结合的交叉取代,提高了光稳定性,有效地调节了与 SF 有关的激发态,并给出了更合适的 E(T1),从而成为 SF 增敏剂。这项工作有助于更好地理解呋喃并烯类化合物的电子结构和 SF 能力。
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来源期刊
CiteScore
4.20
自引率
10.70%
发文量
331
审稿时长
31 days
期刊介绍: Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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