Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals.

ABSTRACT: The nature and strength of weak interactions with organic fluorine in the solid state are revealed by periodic density functional theory (periodic DFT) calculations coupled with experimental data on the structure and sublimation thermodynamics of crystalline organofluorine compounds. To minimize other intermolecular interactions, several sets of crystals of perfluorinated and partially fluorinated organic molecules are considered. This allows us to establish the theoretical levels providing an adequate description of the metric and electron-density parameters of the C-F⋯F-C interactions and the sublimation enthalpy of crystalline perfluorinated compounds. A detailed comparison of the C-F⋯F-C and C-H⋯F-C interactions is performed using the relaxed molecular geometry in the studied crystals.

SUBMITTER: Levina EO 

PROVIDER: S-EPMC9063672 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature