Charge Density and Topological Analysis of Pentafluorobenzoic Acid

A charge density study of crystalline pentafluorobenzoic acid has been carried out using high-resolution X-ray
diffraction data collected at 110 K. Two multipole refinement models based on the rigid-pseudoatom formalism
were used for topological analysis, and the results were compared to those of theoretical calculations for the
isolated molecule. In an analysis of the topological parameters at the bond critical points, the discussion
focuses on the C−F bond, the hydrogen bond, and intramolecular and intermolecular weak F···O and F···F‘
interactions. Moreover, the geometrical distribution of the nonbonded valence shell charge concentrations
was studied at oxygen and fluorine atoms on the basis of experimental data.