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

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.PMID:38619871 | DOI:10.1039/d4cp00998c
Source: Health Physics - Category: Physics Authors: Source Type: research