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- W3004178957 abstract "The focus of our research is bisphenol A (BPA), whose unique biochemical activity has long attracted scientists from all over the world. This paper presents a study of the mechanism of rupture of single C–C bonds of the isolated BPA molecule using quantum chemical calculations. It follows from the calculation that, upon excitation by sunlight, there is a direct population of the photodissociative S3(πσ*) state localized on the broken C8–C11 bond. The constants of nonradiative processes were calculated: the internal conversion at the Sn(ππ*) ~ > S1(ππ*) transition and the singlet-triplet conversion of Sn(ππ*) ~ > T6(πσ*), as well as the BPA fluorescence quantum yield φ = 0.002. A nonradiative transition Sn(ππ*) ~ > S1(ππ*) is a fast transition with a velocity constant of ~ 1013 s− 1. Potential curves of the S3(πσ*) and Т6(πσ*) states have an energy barrier that reduces the effectiveness of the photoreaction." @default.
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- W3004178957 date "2020-01-01" @default.
- W3004178957 modified "2023-10-17" @default.
- W3004178957 title "Theoretical study of bisphenol A photolysis" @default.
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- W3004178957 doi "https://doi.org/10.1016/bs.aiq.2019.12.001" @default.
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