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.

中文翻译：

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从皮肤致敏剂到废水：异噻唑啉酮低激发态的未知光失活过程。非绝热动力学研究

异噻唑啉酮是一类广泛用于各种应用的杂环化合物，包括作为化妆品、洗涤剂和油漆中的杀菌剂，以及工业废水处理中的杀菌剂。事实上，环境中异噻唑啉酮的存在及其相关的潜在健康危害引起了人们的严重关注。在这项研究中，使用最先进的方法进行了非绝热动力学研究，以探索异噻唑啉酮的光化学。采用简化模型异噻唑-3( 2H )-酮 (ISO) 来表示此类化合物。该研究验证了该模型，并证明 ISO 可以通过 S-N 或 S-C 键的裂解返回基态，且没有观察到明显的能垒。非绝热动力学模拟提供了对异噻唑啉酮光解离的时间尺度和详细过程的见解。研究发现，首选的失活途径是 S-N 键的断裂。这项研究增强了我们对异噻唑啉酮的光失活过程及其潜在环境影响的理解。