| アイテムタイプ |
itemtype_ver1(1) |
| 公開日 |
2025-05-16 |
| タイトル |
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タイトル |
Theoretical Study on the Solvent-Dependent Optical Properties of 2-Aryl-3H–1,3-benzazaphosphole Oxide |
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言語 |
en |
| 著者 |
Sugiyama, Kanami
Nakagomi, Hiroaki
Matano, Yoshihiro
Kimura, Yoshifumi
Sato, Hirofumi
Higashi, Masahiro
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| アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利 |
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権利情報 |
This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-UVW4UI4FA5BNQINR8D8E].” |
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言語 |
en |
| 内容記述 |
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内容記述タイプ |
Abstract |
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内容記述 |
Photoresponsive molecules that respond to the surrounding environment are expected to be utilized as optical functional materials, such as sensors. Recently reported 2-aryl-3H–1,3-benzazaphosphole oxide with a diphenylamino group (ABPO) is one such molecule having interesting solvent-dependent properties. The absorption spectra of ABPO in nonpolar and polar solvents are almost identical in shape and excitation energy, whereas the fluorescence spectrum is red-shifted as the solvent polarity increases. In addition, the fluorescence quantum yield drastically decreases in methanol and acetonitrile solvents. In this study, the solvent-dependent optical properties of ABPO were investigated using quantum chemical calculations with solvent models. To describe the solvation structures explicitly, the QM/MM reweighting free energy self-consistent field method was used. The calculated absorption and fluorescence energies qualitatively reproduced the experimental trends. The S1 excited state has charge-transfer (CT) character with a large dipole moment, which is responsible for the solvent dependency of fluorescence spectra. Furthermore, in addition to the CT state, the twisted intramolecular charge transfer (TICT) state plays an important role in the fluorescence quenching. It was indicated that the stabilization of the TICT state, which has a larger dipole moment than the CT state, affects the decrease in fluorescence quantum yield in polar solvents. |
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言語 |
en |
| 出版者 |
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出版者 |
ACS Publications |
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言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプresource |
http://purl.org/coar/resource_type/c_6501 |
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タイプ |
journal article |
| 出版タイプ |
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出版タイプ |
AM |
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出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 関連情報 |
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関連タイプ |
isVersionOf |
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|
識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1021/acs.jpcb.4c05872 |
| 収録物識別子 |
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収録物識別子タイプ |
PISSN |
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収録物識別子 |
1520-6106 |
| 書誌情報 |
en : The Journal of Physical Chemistry B
巻 129,
号 10,
p. 2701-2707,
発行日 2025-03-13
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| ファイル公開日 |
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日付 |
2026-03-13 |
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日付タイプ |
Available |
ABPO_manuscript_revised3.pdf (1.1 MB)
