Computational 19F NMR. 2. Organic compounds

Abstract

Fluorine-19 NMR chemical shifts have been calculated for a wide variety of fluorinated organic molecules by relativistic density functional methods. The study includes, along with common fluorine-containing functional groups, several fluorinated biologically active molecules or models thereof. These calculations further showcase the predictive power of DFT-NMR, and illustrate how they can be used to assign ¹⁹F spectra for the structure determination of organofluorine compounds.