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タイトル: Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT
著者: Naka, Keiji
Sato, Hirofumi  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0001-6266-9058 (unconfirmed)
Higashi, Masahiro
著者名の別形: 仲, 啓志
佐藤, 啓文
東, 雅大
発行日: 28-Sep-2021
出版者: Royal Society of Chemistry (RSC)
誌名: Physical Chemistry Chemical Physics
巻: 23
号: 36
開始ページ: 20080
終了ページ: 20085
抄録: 2-(2′-Hydroxyphenyl)-benzothiazole (HBT) has been widely studied for use as a system for excited-state intramolecular proton transfer. However, the mechanism underlying the solvent dependency of HBT fluorescence spectra remains unclear. In this study, the HBT photochemical process in the S₁ state was analysed using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The excited-state intramolecular proton transfer in the enol form of HBT was found to depend on the hydrogen-bond acceptability of the solvent. The twisting of the keto form of HBT is determined by whether HBT acts as a hydrogen-bond acceptor or donor. A specific stacking structure of the enol form of HBT was found to decrease the S₁ → S₀ transition energy, which corresponds to the experimental fluorescence spectra in a DMSO/H₂O solution mixture.
著作権等: The full-text file will be made open to the public on 19 Jul 2022 in accordance with publisher's 'Terms and Conditions for Self-Archiving'.
This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。
URI: http://hdl.handle.net/2433/285542
DOI(出版社版): 10.1039/d0cp06604d
PubMed ID: 34338683
出現コレクション:学術雑誌掲載論文等

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