Yanli Liu, Qiushuang Xu, Li Wang, Aihua Gao, Quanjiang Li, Shenghui Chen, Yanliang Zhao, Meishan Wang, Jun Jiang, Chuanyi Jia
{"title":"Rational Control of Maximum EMI/CPL Intensity and Wavelength of Bora[6]helicene via Polarity and Vibronic Effects.","authors":"Yanli Liu, Qiushuang Xu, Li Wang, Aihua Gao, Quanjiang Li, Shenghui Chen, Yanliang Zhao, Meishan Wang, Jun Jiang, Chuanyi Jia","doi":"10.1021/acs.jpclett.4c02500","DOIUrl":null,"url":null,"abstract":"<p><p>Solvent polarity control as an efficient methodology to regulate the chiroptical properties, including spectral shape, width, intensity, wavelength, etc., has emerged as a novel frontier in optical materials design. However, the underling relationship connecting polarity to the optical property remains unclear. Herein, using state-of-the-art computations and the FC|VG model, the solvent effect on the chiroptical properties of bora[6]helicene was accurately and systematically computed to shed light on this issue. It is found that the vibronic coupling is crucial in explaining the spectral shape, width, and relative intensity of different peaks. Moreover, the intensity and position of the emission (EMI) and circularly polarized luminescence (CPL) are closely related to the polarity of the solvent. Intriguingly, we got a series of good linear relationships between polarity and EMI|CPL (|<i>r</i>| ≥ 0.95). Thus, this parameter can be used as a potential descriptor to estimate the intensity and position of EMI|CPL, leading to new strategies for designing fully colored fluorescent materials.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":4.8000,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry Letters","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpclett.4c02500","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Solvent polarity control as an efficient methodology to regulate the chiroptical properties, including spectral shape, width, intensity, wavelength, etc., has emerged as a novel frontier in optical materials design. However, the underling relationship connecting polarity to the optical property remains unclear. Herein, using state-of-the-art computations and the FC|VG model, the solvent effect on the chiroptical properties of bora[6]helicene was accurately and systematically computed to shed light on this issue. It is found that the vibronic coupling is crucial in explaining the spectral shape, width, and relative intensity of different peaks. Moreover, the intensity and position of the emission (EMI) and circularly polarized luminescence (CPL) are closely related to the polarity of the solvent. Intriguingly, we got a series of good linear relationships between polarity and EMI|CPL (|r| ≥ 0.95). Thus, this parameter can be used as a potential descriptor to estimate the intensity and position of EMI|CPL, leading to new strategies for designing fully colored fluorescent materials.
期刊介绍:
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.