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.File in questo prodotto:
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