Graduate School of Environment andInformation Sciences
Graduate School of Environment andInformation Sciences
Graduate School of Environment andInformation Sciences
抄録
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
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.
雑誌名
Coloration technology
巻
138
号
4
ページ
417 - 426
発行年
2022-03-01
ISSN
1478-4408
書誌レコードID
AA11573886
DOI
info:doi/10.1111/cote.12600
権利
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.
Comparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray structure
COLORATION_TECHNOLOGY_manuscript.pdf
(480.81KB)
トップページ