| Titre : |
Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes |
| Type de document : |
texte imprimé |
| Auteurs : |
Vesna D. Vitnik, Auteur ; Željko J. Vitnik, Auteur ; Bojan D. Bozic, Auteur ; Natasa V. Valentic, Auteur ; Sanda P. Dilber, Auteur ; Dusan Z. Mijin, Auteur ; Gordana S. Uscumlic, Auteur |
| Année de publication : |
2017 |
| Article en page(s) : |
p. 223-233 |
| Note générale : |
Bibliogr. |
| Langues : |
Anglais (eng) |
| Catégories : |
Colorants -- Analyse
Colorants -- Propriétés électroniques
Colorants azoïques
|
| Index. décimale : |
667.3 Teinture et impression des tissus |
| Résumé : |
In this paper, spectroscopic and quantum mechanical investigation of nine 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes was performed, and obtained density functional theory (DFT) results were compared with experimental data. The structural and spectroscopic properties of azo-2-pyridone dyes were studied by DFT using B3LYP, CAM-B3LYP, and M06-2X methods with a 6-311++G(d,p) basis set. Comparison of results reveals that the scaled theoretical vibrational frequencies of azo dyes are in good agreement with experimental data. The time-dependent DFT calculated and experimental ultraviolet-visible (UV-vis) absorption spectra are also in good agreement. The effect of electron-donating –OCH3 and electron-withdrawing –NO2 groups on the structural parameters, vibrational frequencies, UV-vis absorption, and natural bond orbital (NBO) atomic charges were thoroughly analysed. Vibrational, UV-vis, and NBO analyses confirm that investigated dyes exist in the hydrazo tautomeric form in the solid state and ethanol solution. These analyses signify the occurrence of intramolecular charge transfer in these azo-pyridone dyes. |
| Note de contenu : |
- EXPERIMENTAL : General - Method of calculation
- RESULTS AND DISCUSSION : Molecular geometry - Vibrational analysis - UV-vis studies and electronic properties - Frontier molecular orbital analysis - Atomic charge analysis |
| DOI : |
10.1111/cote.12271 |
| En ligne : |
https://drive.google.com/file/d/1275lRats7V8B1xb9y6tmzWVCBeaDewqv/view?usp=drive [...] |
| Format de la ressource électronique : |
Pdf |
| Permalink : |
https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=28647 |
in COLORATION TECHNOLOGY > Vol. 133, N° 3 (06/2017) . - p. 223-233
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