DOI:10.1023/B:STUC.0000011246.24486.63

Fluorine-fluorine interactions: NMR and AIM analysis

The structure of a number of compounds that show experimental F⋅⋅⋅sF coupling constants across the space has been studied using HF-DFT methods (B3LYP) and Atoms in Molecules (AIM) methodologies. For all the cases with strong coupling constants a bond critical point and the corresponding bond path between the fluorine atoms involved has been found in the electron density map. In an attempt to predict NMR properties, new compounds for which no experimental F-F coupling constants are available, but with the same characteristics in the electron density maps, have been calculated.