A unified evaluation descriptor for π-bridges applied to metalloporphyrin derivatives,Physical Chemistry Chemical Physics

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A unified evaluation descriptor for π-bridges applied to metalloporphyrin derivatives
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-24 , DOI: 10.1039/d4cp02787f
Meng-Tian Han ₁ , Liu Wu ₁ , Jian-Ping Wang ₂ , Ming-Yue Sui ₁ , Guang-Yan Sun _{1,

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Affiliation

Establishing the structure of porphyrins with a A–π–D–π–A configuration is one of the effective strategies to maintain their dominance and compensate shortcomings through flexible changes in fragments. In this regard, π-bridges have attracted wide attention as a parameter affecting molecular backbones, electron transfer, energy levels, absorption, and other properties. However, the essence and influence of π-bridges have not yet been confirmed. In order to satisfy the requirements of intelligent application in molecular design, this study aimed to investigate the control effect of differences in π-bridge composition (thiophene and selenophene) and connection type (single bonds, ethylenic bonds and fused) on photoelectric performance. Y6 and PC₆₁BM were used as acceptors to build donor/acceptor (D/A) interfaces and characterize the film morphology in three dimensions. Results showed that the essence of π-bridges involves a strong bridging effect (adjusting ability) between A and D fragments rather than highlighting its own nature. The large value could obtain high open circuit voltages (V_OC), large separation and small recombination rates as well as stable and tight morphology. Therefore, adjusting ability is a unified descriptor for evaluating π-bridges, and it is an effective strategy to adjust material properties and morphology. This insight and discovery may provide a new evaluation descriptor for the screening and design of π-bridges.

中文翻译：

应用于金属卟啉衍生物的 π 桥的统一评估描述符

建立A-π-D-π-A构型的卟啉结构是保持其优势并通过片段的灵活变化弥补缺陷的有效策略之一。在这方面，π桥作为影响分子主链、电子转移、能级、吸收和其他性质的参数而引起了广泛的关注。然而，π桥的本质和影响尚未得到证实。为了满足分子设计中智能应用的要求，本研究旨在研究π桥组成（噻吩和硒吩）和连接类型（单键、烯键和稠合）的差异对光电性能的控制作用。 Y6 和 PC ₆₁ BM 用作受体来构建供体/受体 (D/A) 界面并在三个维度上表征薄膜形态。结果表明，π桥的本质在于A和D片段之间具有很强的桥接效应（调节能力），而不是突出其本身的性质。大的值可以获得高的开路电压（ V _OC ）、大的分离率和小的复合率以及稳定和致密的形貌。因此，调节能力是评价π桥的统一描述符，是调节材料性能和形貌的有效策略。这一见解和发现可能为π桥的筛选和设计提供新的评估描述符。

更新日期：2024-08-24

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