Computational Study of Photodegradation Process and Conversion Products of the Antidepressant Citalopram in Water.

ABSTRACT: Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time-dependent density functional theory. The calculated results show that during the indirect photodegradation process, the indirect photodegradation of CIT with ·OH occurs via OH-addition and F-substitution. The minimum activation energy of C10 site was 0.4 kcal/mol. All OH-addition and F-substitution reactions are exothermic. The reaction of ¹O₂ with CIT includes the substitution of ¹O₂ for F and an addition reaction at the C14 site. The E_a value of this process is 1.7 kcal/mol, wh

SUBMITTER: Shen Y 

PROVIDER: S-EPMC10304023 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature