| Titre : |
The synthesis, characterisation and molecular structure of a new hetarylazoindole dye studied by X-ray diffraction, spectral analysis and density functional theory calculation |
| Type de document : |
texte imprimé |
| Auteurs : |
Ebru Aktan, Auteur ; Zeynel Seferoglu, Auteur ; Tuncer Hökelek, Auteur ; Ertan Sahin, Auteur |
| Année de publication : |
2012 |
| Article en page(s) : |
p. 371-377 |
| Note générale : |
Bibliogr.
|
| Langues : |
Anglais (eng) |
| Catégories : |
Analyse spectrale
Caractérisation
Colorants -- Synthèse
Diffractométrie de rayons X
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.
Structure moléculaire
|
| Index. décimale : |
667.3 Teinture et impression des tissus |
| Résumé : |
1,2-Dimethyl-3-(5-methylisoxazol-3-yldiazenyl)-1H-indole was obtained by coupling 3-amino-5-methylisoxazole with diazotised 1,2-dimethylindole. It was characterised by proton and carbon nuclear magentic resonance, ultraviolet–visible, infrared and Raman spectra, and the X-ray single crystal diffraction method. On the theoretical side, the molecular geometry, chemical shifts and the fundamental vibrational frequencies were evaluated using density functional theory. Time-dependent density functional theory was used to evaluate the electronic excitation spectra. In addition, the scaled quantum mechanical approach was used to study the total energy distributions of the vibrational modes of the molecule. The results showed that the general agreement between experimental and calculated geometric parameters, chemical shifts and ?max values are good. Excellent agreement was found between the calculated and experimental vibrational frequencies. |
| Note de contenu : |
- EXPERIMENTAL : General - Preparation of 1,2-dimethyl-3(5-methylisoxazol-3-yldiazenyl)-1H-indole - Computational study - Crystallography
- RESULTS AND DISCUSSION : Crystal structure analysis - Comparison of computational and experimental results |
| DOI : |
10.1111/j.1478-4408.2012.00390.x |
| En ligne : |
http://onlinelibrary.wiley.com/doi/10.1111/j.1478-4408.2012.00390.x/pdf |
| Format de la ressource électronique : |
Pdf |
| Permalink : |
https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=15805 |
in COLORATION TECHNOLOGY > Vol. 128, N° 5 (2012) . - p. 371-377
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The synthesis, characterisation and molecular structure of a new hetarylazoindole dye studied by X-ray diffraction, spectral analysis and density functional theory calculation in COLORATION TECHNOLOGY, Vol. 128, N° 5 (2012)
