Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study.

This paper bridges the gap between high-level computations of gas-phase models of 1 : 1 arene-arene complexes and calculations of the two-component (binary) organic crystals using atom-atom potentials. The studied crystals consist of electron-rich and electron-deficient compounds, which form infinite stacks (columns) of heterodimers. The sublimation enthalpy of crystals has been evaluated by DFT periodic calculations, while intermolecular interactions have been characterized by Bader analysis of the periodic electronic density.

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

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.