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Issue 78, 2014

Computational 19F NMR. 2. Organic compounds

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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

Supplementary files

Article information


Submitted
07 Aug 2014
Accepted
26 Aug 2014
First published
28 Aug 2014

RSC Adv., 2014,4, 41605-41611
Article type
Paper
Author version available

Computational 19F NMR. 2. Organic compounds

G. Saielli, R. Bini and A. Bagno, RSC Adv., 2014, 4, 41605 DOI: 10.1039/C4RA08290G

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