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Computational 19F NMR. 2. Organic compounds†
Giacomo Saielli,Riccardo Bini,Alessandro Bagno
RSC Advances Pub Date : 08/28/2014 00:00:00 , DOI:10.1039/C4RA08290G
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.

Graphical abstract: Computational 19F NMR. 2. Organic compounds
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