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- aggregation classification "A1".
- aggregation creator person.
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- aggregation date "2012".
- aggregation format "application/pdf".
- aggregation hasFormat 2963923.bibtex.
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- aggregation isPartOf urn:issn:0947-6539.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach".
- aggregation abstract "The halochromism in solution of a prototypical example of an azo dye, ethyl orange, was investigated by using a combined theoretical and experimental approach. Experimental UV/Vis and Raman spectroscopy pointed towards a structural change of the azo dye with changing pH value (in the range pH 53). The pH-sensitive behavior was modeled through a series of ab initio computations on the neutral and various singly and doubly protonated structures. For this purpose, contemporary DFT functionals (B3LYP, CAM-B3LYP, and M06) were used in combination with implicit modeling of the water solvent environment. Static calculations were successful in assigning the most-probable protonation site. However, to fully understand the origin of the main absorption peaks, a molecular dynamics simulation study in a water molecular environment was used in combination with time-dependent DFT (TD-DFT) calculations to deduce average UV/Vis spectra that take into account the flexibility of the dye and the explicit interactions with the surrounding water molecules. This procedure allowed us to achieve a remarkable agreement between the theoretical and experimental UV/Vis spectrum and enabled us to fully unravel the pH-sensitive behavior of ethyl orange in aqueous environment.".
- aggregation authorList BK757878.
- aggregation endPage "8129".
- aggregation issue "26".
- aggregation startPage "8120".
- aggregation volume "18".
- aggregation aggregates 4134113.
- aggregation isDescribedBy 2963923.
- aggregation similarTo chem.201103633.
- aggregation similarTo LU-2963923.