Cooke María Victoria, Oviedo María Belén, Peláez Walter José, Argüello Gustavo Alejandro
INFIQC-CONICET-Dpto. de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba, X5000HUA, Argentina.
INFIQC-CONICET-Dpto. de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba, X5000HUA, Argentina.
Chemosphere. 2017 Nov;187:156-162. doi: 10.1016/j.chemosphere.2017.08.111. Epub 2017 Aug 30.
An experimental and theoretical study of the UV spectrum of chlorothalonil (CT) was carried out and the vibrationally resolved HOMO→LUMO transition is presented for the first time. The fluorescence spectrum has also been recorded. Furthermore, preparative photolysis allowed a detailed study of the photoproducts formed with recognition of different isomers. In the presence of oxygen only the first reductive dechlorination-decyanation occurred, while in its absence a successive dechlorination-decyanation takes place.
对百菌清（CT）的紫外光谱进行了实验和理论研究，并首次给出了振动分辨的最高占据分子轨道（HOMO）到最低未占据分子轨道（LUMO）跃迁。还记录了荧光光谱。此外，制备性光解使得能够详细研究形成的光产物，并识别出不同的异构体。在有氧气存在的情况下，仅发生首次还原脱氯-脱氰反应，而在无氧情况下，则会发生连续的脱氯-脱氰反应。
