Are fluorine-based contacts predictable? A case study in three similar coordination compounds

Abstract

The crystal structures of three similar Hg(II) complexes including the N-(2,5-difluorophenyl)-2-pyrazinecarboxamide ligand were determined by X-ray diffraction. In each structure, the fluorine atoms were involved in different, non-predictable fluorine-based contacts. Quantitative analysis of the potential surface and interaction energy calculations were performed for the different interactions involving fluorine.