Volume 9, Issue 3, November 2014, Pages 1362–1367
Hayat Anouar1, Elhassan Anouar2, Abderrahim El Hourch3, and Kacem El Kacemi4
1 Laboratory of analytical chemistry, Faculty of science, Rabat - Agdal, Mohamed V University Rabat, Morocco
2 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia
3 Faculty of science, Mohammed V university–Agdal, B.P. 1014, Rabat, Morocco
4 Chimistry analytic Laboratory, Faculty of Sciences, Mohamed V University, Agdal-Rabat, Morocco
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
The destructive oxidation of dyes and textile effluents has recently received considerable attention since colored aromatic compounds have proven to be degraded effectively by a variety of AOPs. We calculated its electronic and optical properties by using DFT and TD-DFT methods at B3LYP/6-311+G(,p) level in solvent (IEF-PCM model) To determine the reactivity and the active sites of azo dye reactive violet5R (V5R). The results showed that V5R is polar and high soluble in water. A good correlation was obtained between the predicted and experimental absorption bands of V5R (R2=97%).
Author Keywords: Reactive violet 5R, DFT, TD-DFT, UV/vis, PCM.
Hayat Anouar1, Elhassan Anouar2, Abderrahim El Hourch3, and Kacem El Kacemi4
1 Laboratory of analytical chemistry, Faculty of science, Rabat - Agdal, Mohamed V University Rabat, Morocco
2 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia
3 Faculty of science, Mohammed V university–Agdal, B.P. 1014, Rabat, Morocco
4 Chimistry analytic Laboratory, Faculty of Sciences, Mohamed V University, Agdal-Rabat, Morocco
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
The destructive oxidation of dyes and textile effluents has recently received considerable attention since colored aromatic compounds have proven to be degraded effectively by a variety of AOPs. We calculated its electronic and optical properties by using DFT and TD-DFT methods at B3LYP/6-311+G(,p) level in solvent (IEF-PCM model) To determine the reactivity and the active sites of azo dye reactive violet5R (V5R). The results showed that V5R is polar and high soluble in water. A good correlation was obtained between the predicted and experimental absorption bands of V5R (R2=97%).
Author Keywords: Reactive violet 5R, DFT, TD-DFT, UV/vis, PCM.
How to Cite this Article
Hayat Anouar, Elhassan Anouar, Abderrahim El Hourch, and Kacem El Kacemi, “Density functional theory study of Reactive Violet 5R azo dye,” International Journal of Innovation and Applied Studies, vol. 9, no. 3, pp. 1362–1367, November 2014.
