TY  - JOUR
AU  - Dostanić, Jasmina
AU  - Huš, M.
AU  - Lončarević, Davor
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3600
AB  - Understanding the degradation behavior of azo dyes in photocatalytic wastewater treatment is of fundamental and practical importance for their application in textile-processing and other coloration industries. In this study, quantum chemistry, as density functional theory, was used to elucidate different degradation pathways of azo pyridone dyes in a hydroxyl radical (HO•) initiated photocatalytic system. A series of substituted azo pyridone dyes were synthesized by changing the substituent group in the para position of the benzene moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The effect of dye molecular structure on the photocatalytic degradation reaction mechanism was analyzed and quantification of substituent effects on the thermodynamic and kinetics parameters was performed. Potential energy surface analysis revealed the most susceptible reaction site for the HO• attack. The calculated reaction barriers are found to be strongly affected by the nature of substituent group with a good correlation using Hammett σp constants and experimentally determined reaction rates. The stability of pre-reaction complexes and transition state complexes were analyzed applying the distortion-interaction model. The increased stability of the transition state complexes with the distancing from the substituent group has been established.
PB  - Elsevier
T2  - Journal of Environmental Sciences
T1  - Effect of substituents in hydroxyl radical-mediated degradation of azo pyridone dyes: Theoretical approaches on the reaction mechanism
VL  - 98
SP  - 14
EP  - 21
DO  - 10.1016/j.jes.2020.05.022
ER  - 

@article{
author = "Dostanić, Jasmina and Huš, M. and Lončarević, Davor",
year = "2020",
abstract = "Understanding the degradation behavior of azo dyes in photocatalytic wastewater treatment is of fundamental and practical importance for their application in textile-processing and other coloration industries. In this study, quantum chemistry, as density functional theory, was used to elucidate different degradation pathways of azo pyridone dyes in a hydroxyl radical (HO•) initiated photocatalytic system. A series of substituted azo pyridone dyes were synthesized by changing the substituent group in the para position of the benzene moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The effect of dye molecular structure on the photocatalytic degradation reaction mechanism was analyzed and quantification of substituent effects on the thermodynamic and kinetics parameters was performed. Potential energy surface analysis revealed the most susceptible reaction site for the HO• attack. The calculated reaction barriers are found to be strongly affected by the nature of substituent group with a good correlation using Hammett σp constants and experimentally determined reaction rates. The stability of pre-reaction complexes and transition state complexes were analyzed applying the distortion-interaction model. The increased stability of the transition state complexes with the distancing from the substituent group has been established.",
publisher = "Elsevier",
journal = "Journal of Environmental Sciences",
title = "Effect of substituents in hydroxyl radical-mediated degradation of azo pyridone dyes: Theoretical approaches on the reaction mechanism",
volume = "98",
pages = "14-21",
doi = "10.1016/j.jes.2020.05.022"
}

Dostanić, J., Huš, M.,& Lončarević, D.. (2020). Effect of substituents in hydroxyl radical-mediated degradation of azo pyridone dyes: Theoretical approaches on the reaction mechanism. in Journal of Environmental Sciences
Elsevier., 98, 14-21.
https://doi.org/10.1016/j.jes.2020.05.022

Dostanić J, Huš M, Lončarević D. Effect of substituents in hydroxyl radical-mediated degradation of azo pyridone dyes: Theoretical approaches on the reaction mechanism. in Journal of Environmental Sciences. 2020;98:14-21.
doi:10.1016/j.jes.2020.05.022 .

Dostanić, Jasmina, Huš, M., Lončarević, Davor, "Effect of substituents in hydroxyl radical-mediated degradation of azo pyridone dyes: Theoretical approaches on the reaction mechanism" in Journal of Environmental Sciences, 98 (2020):14-21,
https://doi.org/10.1016/j.jes.2020.05.022 . .