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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 ![]() ![]() ![]() 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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