Fluorine-19 NMR chemical shifts have been calculated for a wide variety of fluorine-containing inorganic and organic molecules by relativistic DFT methods. The agreement with experimental values, spanning the whole range from ClF to FOOF, is satisfactory but somewhat less accurate than for comparable light nuclei. 19F shifts in uranium chlorofluorides have been analyzed in detail, and the poor agreement with experiment is partly rationalized.
Computational 19F NMR. 1. General Features
G. Saielli;BAGNO, ALESSANDRO
2012
Abstract
Fluorine-19 NMR chemical shifts have been calculated for a wide variety of fluorine-containing inorganic and organic molecules by relativistic DFT methods. The agreement with experimental values, spanning the whole range from ClF to FOOF, is satisfactory but somewhat less accurate than for comparable light nuclei. 19F shifts in uranium chlorofluorides have been analyzed in detail, and the poor agreement with experiment is partly rationalized.
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