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Comparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray structure
http://hdl.handle.net/10131/00014573
http://hdl.handle.net/10131/00014573b305e5b3-7a54-4b5f-a585-ccdf0c64f752
名前 / ファイル | ライセンス | アクション |
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COLORATION_TECHNOLOGY_manuscript.pdf (480.8 kB)
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COLORATION_TECHNOLOGY_figure.pdf (476.1 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2022-05-09 | |||||
タイトル | ||||||
タイトル | Comparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray structure | |||||
言語 | ||||||
言語 | eng | |||||
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 |
Hwang, Ji-yong
× Hwang, Ji-yong× Kim, Sunghoon× Matsumoto, Shinya |
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著者所属 | ||||||
Graduate School of Environment andInformation Sciences | ||||||
著者所属 | ||||||
Graduate School of Environment andInformation Sciences | ||||||
著者所属 | ||||||
Graduate School of Environment andInformation Sciences | ||||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Theoretical calculations with density functional theory, semi-empirical PM5 random phase approximation and Zerner's intermediate neglect of differential overlap CI were carried out for various amino and hydroxy anthraquinones using X-ray structure data. Comparing quantum chemical calculation results based on X-ray structure, the PM5 random phase approximation method was the most promising for the prediction of λmax for anthraquinone dyes among the computational methods studied here. From the results of calculated gross population, pz, it was found that the value of pz using the time-dependent density functional theory method was greater than the values calculated by semi-empirical methods. The overestimation of pz could be attributed to the incorrect density functional theory calculation results. The results of PM5 random phase approximation-calculated oscillator strength and torsion angle showed reasonable agreement with the observed results for sterically hindered anthraquinone dyes. | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | This is the peer reviewed version of the following article: Comparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray structure, which has been published in final form at https://doi.org/10.1111/cote.12600. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited. | |||||
書誌情報 |
Coloration technology 巻 138, 号 4, p. 417-426, 発行日 2022-03-01 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1478-4408 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA11573886 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1111/cote.12600 | |||||
権利 | ||||||
権利情報 | This is the peer reviewed version of the following article: Comparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray stComparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray structure, which has been published in final form at https://doi.org/10.1111/cote.12600 . This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited. | |||||
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 | |||||
出版者 | ||||||
出版者 | Wiley | |||||
関係URI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1111/cote.12600 | |||||
関連名称 | https://doi.org/10.1111/cote.12600 |