Abstract
Ketamine (KET) is a common psychoactive substance, but its photochemical transformation mechanism in aqueous environment has not been elucidated. Density functional theory and time-dependent density functional theory were used to investigate the photodegradation process of KET in water. The calculation results show that during direct photodegradation: The photodegradation reaction of KET in the S1 state is the cleavage of the nitrogen atom connected to the cyclohexanone group and the methyl bond; KET in the T1 state can be photodechlorinated. During indirect photodegradation: Electron rearrangement occurs after the reaction of KET with fluorenone (FL), thereby sensitizing and degrading KET. Cleavage of nitrogen and methyl bonds; photodechlorination and FL degradation of KET are the main reactions during photodegradation.
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