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TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system
http://hdl.handle.net/10069/16878
http://hdl.handle.net/10069/1687853e03f3c-eac3-4239-a144-f9795f0a23be
名前 / ファイル | ライセンス | アクション |
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THEOCHEM855_92.pdf (249.1 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2008-05-07 | |||||
タイトル | ||||||
タイトル | TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | New maleimide derivatives | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Indolizine | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Electronic spectra | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | TD-DFT | |||||
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× Komiya, Kaori× Mizuyama, Naoko× Tominaga, Yoshinori |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The major electronic absorption features in visible region were computationally investigated for a series of novel N-methylmaleimide derivatives. The newly synthesized compounds through the reaction of indolizines with N-methylmaleimides exhibited their maxima ranging 587?634 nm in solution at room temperature. Time dependent density functional theory (TD-DFT) calculations were performed in order to elucidate their structure?color relationship, as well as to assess its performance using a variety of exchange-correlation (XC) functionals and basis sets. 4-(Indolizin-3-yl)-1-methyl-2,5-dioxo-1H-pyrrole-3-carbonitrile (referred to 3a hereafter), a representative of the new compounds, was analyzed in detail on its intramolecular push?pull electronic structure. As a consequence of systematic evaluation of computational strategies for 3a, we found that the theoretical λmax obtained by PCM-TD-DFT/6-31+G(d, p)//DFT/6-311G(2d, 2p) level of theory, which was consistently employed throughout this study, has converged within 2 nm deviation from λmax of the most elaborated level considered. Among some of the molecules with near-planarity structure, unusual discrepancies between the theoretical and the experimental λmax were observed, which should be attributed to the well-known TD-DFT limitation to describe multi-configurational or charge transfer (CT) excitations. | |||||
書誌情報 |
Journal of Molecular Structure: THEOCHEM 巻 855, 号 1-3, p. 92-101, 発行日 2008-04-30 |
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出版者 | ||||||
出版者 | Elsevier B.V. | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 01661280 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA1062666X | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1016/j.theochem.2008.01.004 | |||||
権利 | ||||||
権利情報 | Copyright c 2008 Elsevier B.V. All rights reserved. | |||||
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 | Journal of Molecular Structure: THEOCHEM, 855(1-3), pp.92-101; 2008 |