Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes

Mori, Tadashi

Angewandte Chemie - International Edition, 2024, 63(16), e202319702

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Identifier to cite or link to this item: https://hdl.handle.net/11094/95273

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Title
Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes
Creator
NRID
1000070311769 1000070311769
ORCID
0000-0003-3918-0873 0000-0003-3918-0873
researchmap permalink
dr.tadashi.mori dr.tadashi.mori
Scopus Author ID
7407257253 7407257253
CreatorName
Mori, Tadashi
Subject
double helicenes
Duschinsky effect
Franck-Condon effect
Herzberg-Teller effect
vibronic emission spectra
Description
Mori T., . Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes. Angewandte Chemie - International Edition 63, e202319702 (2024); https://doi.org/10.1002/anie.202319702.
Abstract
The circularly polarized luminescence (CPL) spectra of S- and X-shaped double helicenes exhibit distinct vibrational structures and overall shape variations. In this study, we conducted an in-depth investigation into the vibronic effects influencing the CPL spectra of two double helicenes, namely DPC and DNH. Employing state-of-the-art computations utilizing the FC-HT1|VH model at the CAM−B3LYP/def2-TZVP level, we unveiled the paramount impact of Franck–Condon (FC), Herzberg-Teller (HT), and Duschinsky effects on their chiroptical responses. Our research underscores the pivotal role of structural deformations associated with the S1-to-S0 electronic transition in molding CPL spectra and wavelength-dependent dissymmetry (g) factor values, as well as the significance of HT effects in shaping and enhancing CPL responses. This extensive investigation not only advances our comprehension of the vibronic characteristics in configurationally distinct double helicenes but also offers valuable insights for the design of chiral molecules featuring controllable or finely-tunable CPL responses.
Publisher
John Wiley and Sons Inc
Source Title
Angewandte Chemie - International Edition
Volume (Issue)
63(16)
Page
e202319702
Date of Issued
2024-04-15
Language
English
Handle URL
https://hdl.handle.net/11094/95273
PISSN
14337851
eISSN
15213773
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1002/anie.202319702
Access Rights
open access
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This article is licensed under a Creative Commons Attribution 4.0 International License.
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Category
学術雑誌論文 Journal Article