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Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes / Vesna D. Vitnik in COLORATION TECHNOLOGY, Vol. 133, N° 3 (06/2017)
[article]
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 azoïquesIndex. 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 analysisDOI : 10.1111/cote.12271 En ligne : https://drive.google.com/file/d/1275lRats7V8B1xb9y6tmzWVCBeaDewqv/view?usp=drive [...] Format de la ressource électronique : 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[article]Réservation
Réserver ce documentSolvatochromism and quantum mechanical investigation of disazo pyridone dye / Dusan Mijin in COLORATION TECHNOLOGY, Vol. 134, N° 6 (12/2018)
[article]
Titre : Solvatochromism and quantum mechanical investigation of disazo pyridone dye Type de document : texte imprimé Auteurs : Dusan Mijin, Auteur ; Bojan D. Bozic, Auteur ; Jelena Ladarevic, Auteur ; Luka Matovic, Auteur ; Gordana S. Uscumlic, Auteur ; Vesna D. Vitnik, Auteur ; Zeljko Vitnik, Auteur Année de publication : 2018 Article en page(s) : p. 478-490 Note générale : Bibliogr. Langues : Anglais (eng) Catégories : Colorants -- Analyse
Colorants azoïques
Solvatochromisme
Théorie quantiqueIndex. décimale : 667.2 Colorants et pigments Résumé : Disazo pyridone dye, 4‐methyl‐2,6‐dioxo‐5‐(2‐(4‐(phenyldiazenyl)phenyl)hydrazono)‐1,2,5,6‐tetrahydropyridine‐3‐carbonitrile, is synthesised and thoroughly characterised by a combination of experimental and computational approaches. Fourier Transform‐infrared and nuclear magnetic resonance (NMR) spectra prove the existence of the hydrazone form in the solid state and in dimethyl sulphoxide, which is also supported by vibrational and NMR theoretical studies. Ultraviolet (UV) spectral properties, as well as solvatochromism in 19 solvents of different polarity, are investigated. In most of the solvents, the dye is solely present in the hydrazone form, whereas in certain solvents, an acid–base equilibrium exists. Excellent agreement between computational and experimental UV–visible data was established. Frontier Molecular Orbital analysis was performed and proved the existence of intramolecular charge transfer through the dye molecule. A molecular electrostatic potential surface was plotted over the optimised geometry to lighten the reactivity of the investigated molecule. Note de contenu : - EXPERIMENTAL : Materials and measurements - Synthesis - 4-methyl-2,6-dioxo-5-(2-(4-(phenyldiazenyl)phenyl)hydrazono)-1,2,5,6-tetrahydropyridine-3-carbonitrile - Method of calculation
- RESULTS AND DISCUSSION : The solvent effect on absorption spectra - Correlation with multiparameter solvent polarity scales - Molecular geometry- Vibrational analysis - NMR analysis - UV-Vis studies and electronic properties - Molecular electrostatic potentialDOI : 10.1111/cote.12369 En ligne : https://onlinelibrary.wiley.com/doi/epdf/10.1111/cote.12369 Format de la ressource électronique : Permalink : https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=31382
in COLORATION TECHNOLOGY > Vol. 134, N° 6 (12/2018) . - p. 478-490[article]Réservation
Réserver ce document