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Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study

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Abstract

DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant Green (BG) and Ethyl Green (EG)] are performed with several exchange–correlation functional (global GGA, hybrids and range-separated). Using time-dependent density functional theory, the theoretical ultraviolet–visible absorption spectra of the three cationic dyes are obtained and obey the trend for the λmax: GGA > hybrid > range-separated functional. Thanks to the transition state theory, the barriers of hydrolysis mechanism of the cation structures dyes were obtained in gas and solution phase. It is shown that, for these systems the barriers are in order: BG+ < MG+ < EG2+ in gas and solution phase. In the two phases, the CAM-B3LYP functional gives the highest barriers and the M06 gives the lowest ones.

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Acknowledgements

NL acknowledges the financial support of the Algerian Ministry of Higher Education and Scientific Research and the DGRSDT (Research Project B00L01UN280120220002). The GENCI/CINES (Project cpt2130) and the PSMN of the ENS-Lyon are acknowledged for HPC resources/computer time. This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

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Authors and Affiliations

  1. Département de Chimie, Faculté Des Sciences, Université de Msila, Ichbilia , BP 166, 28000, M’sila, Algeria

    Djamel Taharchaouche & Nadjia Latelli

  2. Laboratoire Chimie Des Matériaux Et Des Vivants: Activité, Réactivité, Université El-Hadj, Lakhdar Batna1, 05001, Batna, Algeria

    Djamel Taharchaouche, Nadjia Latelli, Hafida Merouani, Boussebbat Wahiba, Naima Mechehoud & Nadia Ouddai

  3. Département de Science Technique, Faculté Des Technologies, Université de Batna 2, Fesdis, Algeria

    Hafida Merouani

  4. Université de Lyon, Lyon, France

    Christophe Morell, Lynda Merzoud & Henry Chermette

  5. Institut Des Sciences Analytiques, Université Lyon 1 et CNRS UMR 5280, 5 Rue de La Doua, 69100, Villeurbanne, France

    Christophe Morell, Lynda Merzoud & Henry Chermette

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  1. Djamel Taharchaouche
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Contributions

DT, NL, and HC contributed to conceptualization, methodology, and investigation. NL and HC performed writing—original draft preparation. CM, LM, NL, and HC performed writing—review and editing. DT, NL, HM, and BW performed experimental measurements. NM, NO, and CM provided resources. DT, NL, LM, and HC performed data curation. All authors have read and agreed to the published version of the manuscript.

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Correspondence to Nadjia Latelli or Henry Chermette.

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Taharchaouche, D., Latelli, N., Merouani, H. et al. Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study. Theor Chem Acc 142, 10 (2023). https://doi.org/10.1007/s00214-022-02950-1

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