Issue 16, 2024

From skin sensitizers to wastewater: the unknown photo-deactivation process of low-lying excited states of isothiazolinones. A non-adiabatic dynamics investigation

Abstract

Isothiazolinones represent a class of heterocyclic compounds widely used in various applications, including as biocides in cosmetics, detergents, and paints, as well as in industrial wastewater treatment. Indeed, the presence of isothiazolinones in the environment and their associated potential health hazards have raised significant concerns. In this study, a non-adiabatic dynamics investigation was conducted using state-of-the-art methodologies to explore the photochemistry of isothiazolinones. A simplified model, isothiazol-3(2H)-one (ISO), was employed to represent this compound class. The study validated the model and demonstrated that ISO can return to its ground state through the cleavage of the S–N or S–C bonds, with no significant energy barrier observed. Non-adiabatic dynamics simulations provided insights into the time scales and detailed processes of isothiazolinone photodissociation. The preferred route for deactivation was found to be the cleavage of the S–N bond. This research enhances our understanding of the photodeactivation processes of isothiazolinones and their potential environmental impact.

Graphical abstract: From skin sensitizers to wastewater: the unknown photo-deactivation process of low-lying excited states of isothiazolinones. A non-adiabatic dynamics investigation

Supplementary files

Article information

Article type
Paper
Submitted
06 mars 2024
Accepted
28 mars 2024
First published
15 avr. 2024

Phys. Chem. Chem. Phys., 2024,26, 12799-12805

From skin sensitizers to wastewater: the unknown photo-deactivation process of low-lying excited states of isothiazolinones. A non-adiabatic dynamics investigation

B. B. de Araújo and P. F. B. Gonçalves, Phys. Chem. Chem. Phys., 2024, 26, 12799 DOI: 10.1039/D4CP00998C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements