Insights into the structure-property relationship of pharmaceutical co-crystals: Charge density and quantum chemical approaches

A subset of co-crystal systems the antipyretic and analgesic drug, propyphenazone, are used to probe nature drug···co-former interactions. The experimental electron density distribution, based on very high-resolution single crystal diffraction, has been modelled an analysis undertaken using Bader's Atoms in Molecules approach. Atomic charges, intermolecular interactions their energies have subsequently derived compared between systems. Complementary theoretical calculations derive interaction for beyond atom···atom contacts. These permit deconvolution into constituent energy components a comprehensive analysis. This approach provides insight factors affecting assembly solid state, with case pharmaceutical co-crystals being highlighted this work. Furthermore, enables effect co-former various influencing that determine physicochemical properties these multi-component