| Titre : |
Comparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray structure |
| Type de document : |
texte imprimé |
| Auteurs : |
Ji-Yong Hwang, Auteur ; Sunghoon Kim, Auteur ; Shinya Matsumoto, Auteur |
| Année de publication : |
2022 |
| Article en page(s) : |
p. 417-426 |
| Note générale : |
Bibliogr. |
| Langues : |
Anglais (eng) |
| Catégories : |
Absorption
Anthraquinone
Colorants
Fonctionnelles densitéLa théorie de la fonctionnelle de la densité (pour Density Functional Theory, sous-entendu électronique : DFT) constitue au début du XXIe siècle l'une des méthodes les plus utilisées dans les calculs quantiques de la structure électronique de la matière (atomes, molécules, solides) aussi bien en physique de la matière condensée qu'en chimie quantique. La DFT trouve ses origines dans le modèle développé par Llewellyn Thomas et Enrico Fermi à la fin des années 1920.
Rayons X
|
| Index. décimale : |
667.3 Teinture et impression des tissus |
| Résumé : |
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. |
| Note de contenu : |
- COMPUTATIONAL METHOD
- RESULTS AND DISCUSSION : TD-DFT, PM5/RPA and ZINDO/CI calculations of the absorption properties - Applications and performance of PM5/RPA in steric hindrance and λmax |
| DOI : |
https://doi.org/10.1111/cote.12600 |
| En ligne : |
https://onlinelibrary.wiley.com/doi/epdf/10.1111/cote.12600 |
| Format de la ressource électronique : |
Pdf |
| Permalink : |
https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=37894 |
in COLORATION TECHNOLOGY > Vol. 138, N° 4 (08/2022) . - p. 417-426
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Comparison of semi-empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X-ray structure in COLORATION TECHNOLOGY, Vol. 138, N° 4 (08/2022)
