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Theoretical interpretations of electronic and fluorescence spectra of new 2(1H)-pyridone derivatives in solution and solid state
http://hdl.handle.net/10069/33908
http://hdl.handle.net/10069/339081006b69b-42de-49d6-856d-f212328db356
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TableS1-S2.pdf (35.8 kB)
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DyePig99_940.pdf (535.6 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2013-10-24 | |||||
タイトル | ||||||
タイトル | Theoretical interpretations of electronic and fluorescence spectra of new 2(1H)-pyridone derivatives in solution and solid state | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 2(1H)-pyridones | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Electronic spectra | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | FMO-TDDFT | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Fragment molecular orbital methods | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Quantum chemical calculations | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Solid-state fluorescence | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
Shigemitsu, Yasuhiro
× Shigemitsu, Yasuhiro× Hagimori, Masayori× Mizuyama, Naoko× Wang, Bo-Cheng× Tominaga, Yoshinori |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | A combined experimental and computational study was performed for the spectroscopic properties of novel 2(1H)-pyridones. The compounds were found to be virtually non-fluorescence in solution while modestly fluorescent in solid state. The solvent effects on the UV-vis and fluorescence maxima were estimated by means of a series of ab-initio quantum chemical calculations in conjunction with Polarizable Continuum Model (PCM) method. Influence of structural displacements and intermolecular interactions in crystalline state were examined in details on the spectra of two representative compounds by using Fragment Molecular Orbital (FMO) scheme. The FMO pair interaction analysis of the spectra indicate that (1) intermolecular hydrogen bonds provoke bathochromic shifts (2) electrostatic interactions induce hypsochromic shifts (3) crystal packing effects induce hypsochromic shifts in total from the maxima in vacuo. | |||||
書誌情報 |
Dyes and Pigments 巻 99, 号 3, p. 940-949, 発行日 2013-12 |
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出版者 | ||||||
出版者 | Elsevier BV | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 01437208 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1016/j.dyepig.2013.07.024 | |||||
権利 | ||||||
権利情報 | © 2013 Elsevier Ltd. All rights reserved. | |||||
権利 | ||||||
権利情報 | NOTICE: this is the author’s version of a work that was accepted for publication in Dyes and Pigments. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Dyes and Pigments, 99, 3(2013) | |||||
著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
引用 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Dyes and Pigments, 99(3), pp.940-949; 2013 |