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.

Computational 19F NMR. 2. Organic Compounds

G. Saielli;BAGNO, ALESSANDRO
2014

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.
2014
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/3105920
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