{"title":"Effect of reverse conjugated structure on charge transfer and photoabsorption characteristics of multi-branched molecules","authors":"","doi":"10.1016/j.cplett.2024.141662","DOIUrl":null,"url":null,"abstract":"<div><div>The present work investigates effect of conjugated structure on two-photon absorption (TPA) and charge transfer characteristics of multi-branched molecules by DTF/TD-DFT and visualization methods. Results show that, compared with V-shaped and T-series counterparts, Y-shaped and R-series molecules exhibit great enhancement on TPA response. Strengthened cooperative effect among branches has been obtained by reversing conjugated structure or changing conjugated structure from V-shape to Y-shape, which has been approved by the TDM and CDD maps in the second step transition of TPA process. Our results indicate that constructing typical structures with suitable charge transfer directions is of great significance for improving performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006043","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The present work investigates effect of conjugated structure on two-photon absorption (TPA) and charge transfer characteristics of multi-branched molecules by DTF/TD-DFT and visualization methods. Results show that, compared with V-shaped and T-series counterparts, Y-shaped and R-series molecules exhibit great enhancement on TPA response. Strengthened cooperative effect among branches has been obtained by reversing conjugated structure or changing conjugated structure from V-shape to Y-shape, which has been approved by the TDM and CDD maps in the second step transition of TPA process. Our results indicate that constructing typical structures with suitable charge transfer directions is of great significance for improving performance.
本研究通过 DTF/TD-DFT 和可视化方法研究了共轭结构对多分支分子双光子吸收（TPA）和电荷转移特性的影响。结果表明，与 V 型和 T 系列分子相比，Y 型和 R 系列分子的双光子吸收响应有很大增强。通过反转共轭结构或将共轭结构从 V 型变为 Y 型，各分支之间的协同效应得到了加强，这在 TPA 过程的第二步转换中得到了 TDM 和 CDD 图的认可。我们的研究结果表明，构建具有合适电荷转移方向的典型结构对提高性能具有重要意义。
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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