{"title":"Pressure induced emission enhancement (PIEE) in solid-state 2,3,4,5-tetraphenylthiophene: a QM/MM study†","authors":"Yarong Gu","doi":"10.1039/D4RA06387B","DOIUrl":null,"url":null,"abstract":"<p >Organic fluorophores exhibit pressure-dependent behaviors that are often irregular and contingent upon the specific system. Elucidating how pressure influences these behaviors is essential for the accurate design of piezochromic materials. Here, we conducted an exhaustive theoretical analysis of the excited-state decay processes of crystalline 2,3,4,5-tetraphenylthiophene (TPT) at high pressure through a combined quantum mechanics and molecular mechanics (QM/MM) method. The study revealed that the fluorescence quantum yield experiences a pronounced initial increase owing to the decrease of nonradiative decay IC rate (<em>k</em><small><sub>ic</sub></small>). The suppression of low-frequency modes results in the decrease of <em>λ</em><small><sub>e</sub></small>, and then reduces the electron-vibration couplings, and finally slows down the non-radiative process. Our research provides detailed mechanism analyses on PIEE properties of solid state TPT, aiding the rational design of advanced PIEE materials.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":null,"pages":null},"PeriodicalIF":3.9000,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ra/d4ra06387b?page=search","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"RSC Advances","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra06387b","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Organic fluorophores exhibit pressure-dependent behaviors that are often irregular and contingent upon the specific system. Elucidating how pressure influences these behaviors is essential for the accurate design of piezochromic materials. Here, we conducted an exhaustive theoretical analysis of the excited-state decay processes of crystalline 2,3,4,5-tetraphenylthiophene (TPT) at high pressure through a combined quantum mechanics and molecular mechanics (QM/MM) method. The study revealed that the fluorescence quantum yield experiences a pronounced initial increase owing to the decrease of nonradiative decay IC rate (kic). The suppression of low-frequency modes results in the decrease of λe, and then reduces the electron-vibration couplings, and finally slows down the non-radiative process. Our research provides detailed mechanism analyses on PIEE properties of solid state TPT, aiding the rational design of advanced PIEE materials.
期刊介绍:
An international, peer-reviewed journal covering all of the chemical sciences, including multidisciplinary and emerging areas. RSC Advances is a gold open access journal allowing researchers free access to research articles, and offering an affordable open access publishing option for authors around the world.