Structural analysis of 5-[thiazol-2-yldiazenyl]pyrimidine-2,4,6(1H,3H,5H)-trione in both solid state and solution / Zeynel Seferoglu in COLORATION TECHNOLOGY, Vol. 124, N° 2 (2008)  

[article]  inCOLORATION TECHNOLOGY > Vol. 124, N° 2 (2008) . - p. 111-116 Titre : Structural analysis of 5-[thiazol-2-yldiazenyl]pyrimidine-2,4,6(1H,3H,5H)-trione in both solid state and solution Type de document : texte imprimé Auteurs : Zeynel Seferoglu, Auteur ; Hökilek Tuncer, Auteur ; Ertan Sahin, Auteur Année de publication : 2009 Article en page(s) : p. 111-116 Note générale : Bibliogr. Langues : Anglais (eng) Index. décimale : 667.3 Teinture et impression des tissus Résumé : The synthesis, crystal structure analysis and characterisation of 5-[thiazol-2-yldiazenyl]pyrimidine-2,4,6(1H,3H,5H)-trione are reported. This dye was characterised by ultraviolet–visible, Fourier Transform–infrared, proton nuclear magnetic resonance spectroscopy, mass spectrometry techniques and elemental analysis. Both the effects of pH value and solvent polarity upon the absorption properties of the dye have been presented. In addition, the structure of the dye has been determined by a single crystal The synthesis, crystal structure analysis and characterisation of 5-[thiazol-2-yldiazenyl]pyrimidine-2,4,6(1H,3H,5H)-trione are reported. This dye was characterised by ultraviolet–visible, Fourier Transform–infrared, proton nuclear magnetic resonance spectroscopy, mass spectrometry techniques and elemental analysis. Both the effects of pH value and solvent polarity upon the absorption properties of the dye have been presented. In addition, the structure of the dye has been determined by a single crystal X-ray diffraction method. The dye was triclinic in P-1 with a = 8.2419(2) Ã…, b = 10.6225(3) Ã…, c = 12.5106(3) Ã…, a = 90.543(1)°, B = 102.79(3)°, Y = 103.858(1)°, V = 1035.26(5) Ã…3, Dcalc = 1.634 g/cm3 and Z = 2. The asymmetric unit contains two crystallographically independent C7H5N5O3S molecules, alongside one half of the solvent C2H6O2 molecule. In the crystal structure, intramolecular N–H…N and intermolecular N–H…N, N–H…O, O–H…N, C–H…O and C–H…N hydrogen bonds link the molecules to form a supramolecular network in which they seem to be effective in the stabilisation of the structure. DOI : 10.1111/j.1478-4408.2008.00130.x En ligne : http://onlinelibrary.wiley.com/doi/10.1111/j.1478-4408.2008.00130.x/pdf Format de la ressource électronique : Pdf Permalink : https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=3151 [article]

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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 / Ebru Aktan in COLORATION TECHNOLOGY, Vol. 128, N° 5 (2012)  

[article]  inCOLORATION TECHNOLOGY > Vol. 128, N° 5 (2012) . - p. 371-377 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 densité La 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 [article]

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