菲二噻二唑自由基激发态衰变和抗卡沙荧光的理论研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-07-08 DOI:10.1016/j.cplett.2025.142279

Miao Xue , Boyun Xiao , Le Yu , Gaohong Zhai , Yibo Lei

{"title":"菲二噻二唑自由基激发态衰变和抗卡沙荧光的理论研究","authors":"Miao Xue , Boyun Xiao , Le Yu , Gaohong Zhai , Yibo Lei","doi":"10.1016/j.cplett.2025.142279","DOIUrl":null,"url":null,"abstract":"<div><div>The phenanthrenyl dithiadiazolyl (PDTDA) radical has attracted interests as promising organic light-emitting diode materials due to its doublet spin-state nature. The high-level SDSPT2 method was utilized to elucidate the excited-state decay and competing fluorescence and non-radiative pathways of PDTDA. Following cascaded internal conversions (ICs) started from D<sub>6</sub> state, the D<sub>3</sub> intermediates could evolve into D<sub>3</sub> minimum directly or continuously relaxes to D<sub>1</sub> minimum towards phenanthrene twisting in opposite directions. At D<sub>3</sub> minimum, the anti-Kasha fluorescence is more possible, whereas IC is dominated at D<sub>1</sub> minimum. Moreover, non-radiative decay is driven by electron exchange between the phenanthrene and dithiadiazolyl rings.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142279"},"PeriodicalIF":3.1000,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A theoretical investigation on the excited-state decay and anti-kasha fluorescence of phenanthrene dithiadiazolyl radical\",\"authors\":\"Miao Xue , Boyun Xiao , Le Yu , Gaohong Zhai , Yibo Lei\",\"doi\":\"10.1016/j.cplett.2025.142279\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The phenanthrenyl dithiadiazolyl (PDTDA) radical has attracted interests as promising organic light-emitting diode materials due to its doublet spin-state nature. The high-level SDSPT2 method was utilized to elucidate the excited-state decay and competing fluorescence and non-radiative pathways of PDTDA. Following cascaded internal conversions (ICs) started from D<sub>6</sub> state, the D<sub>3</sub> intermediates could evolve into D<sub>3</sub> minimum directly or continuously relaxes to D<sub>1</sub> minimum towards phenanthrene twisting in opposite directions. At D<sub>3</sub> minimum, the anti-Kasha fluorescence is more possible, whereas IC is dominated at D<sub>1</sub> minimum. Moreover, non-radiative decay is driven by electron exchange between the phenanthrene and dithiadiazolyl rings.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"877 \",\"pages\":\"Article 142279\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-07-08\",\"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/S0009261425004191\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425004191","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

摘要

摘要苯基二噻二唑基（phenphenrenyl dithiadiazolyl， PDTDA）自由基由于其双自旋态的性质，作为一种有前途的有机发光二极管材料而受到人们的关注。利用高水平SDSPT2方法阐明了PDTDA的激发态衰变和竞争的荧光和非辐射途径。从D6状态开始的级联内转换（ICs）， D3中间体可以直接演化为D3最小值，也可以向相反方向的菲扭转方向连续松弛为D1最小值。在D3最小值处，抗kasha荧光更可能出现，而IC在D1最小值处占优势。此外，非辐射衰变是由菲和二硫二唑环之间的电子交换驱动的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A theoretical investigation on the excited-state decay and anti-kasha fluorescence of phenanthrene dithiadiazolyl radical

查看原文本刊更多论文

A theoretical investigation on the excited-state decay and anti-kasha fluorescence of phenanthrene dithiadiazolyl radical

The phenanthrenyl dithiadiazolyl (PDTDA) radical has attracted interests as promising organic light-emitting diode materials due to its doublet spin-state nature. The high-level SDSPT2 method was utilized to elucidate the excited-state decay and competing fluorescence and non-radiative pathways of PDTDA. Following cascaded internal conversions (ICs) started from D₆ state, the D₃ intermediates could evolve into D₃ minimum directly or continuously relaxes to D₁ minimum towards phenanthrene twisting in opposite directions. At D₃ minimum, the anti-Kasha fluorescence is more possible, whereas IC is dominated at D₁ minimum. Moreover, non-radiative decay is driven by electron exchange between the phenanthrene and dithiadiazolyl rings.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

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.