Fluorinated Pharmaceutical and Pesticide Photolysis: Investigating Reactivity and Identifying Fluorinated Products by Combining Computational Chemistry,¹⁹F NMR, and Mass Spectrometry.

ABSTRACT: Fluorinated breakdown products from photolysis of pharmaceuticals and pesticides are of environmental concern due to their potential persistence and toxicity. While mass spectrometry workflows have been shown to be useful in identifying products, they fall short for fluorinated products and may miss up to 90% of products. Studies have shown that ¹⁹F NMR measurements assist in identifying and quantifying reaction products, but this protocol can be further developed by incorporating computations. Density functional theory was used to compute ¹⁹F NMR shifts for parent and product structures in photolysis reactions. Computations predicted NMR spectra of compounds with an R² of 0.98. Computed shifts for several isolated product structures from LC-HRMS matched th

SUBMITTER: Bhat AP 

PROVIDER: S-EPMC10883306 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature