Mapp, Lucy Kristina, Cadden, Joseph, Klooster, Wim, Aitipamula, Srinivasulu and Coles, Simon J. (2021) Insights into the structure-property relationship of pharmaceutical co-crystals: charge density and quantum chemical approaches. Journal of Molecular Structure, 1224, [129270]. (doi:10.1016/j.molstruc.2020.129270).
Abstract
A subset of co-crystal systems of the antipyretic and analgesic drug, propyphenazone, are used to probe the nature of the drug···co-former interactions. The experimental electron density distribution, based on very high-resolution single crystal diffraction, has been modelled and an analysis undertaken using Bader's Atoms in Molecules approach. Atomic charges, intermolecular interactions and their energies have been subsequently derived and compared between systems. Complementary theoretical calculations are used to derive interaction energies for intermolecular interactions beyond atom···atom contacts. These permit the deconvolution of the intermolecular interactions into their constituent energy components for a comprehensive analysis. This approach provides an insight into the factors affecting the assembly of the solid state, with the case of pharmaceutical co-crystals being highlighted in this work. Furthermore, this approach enables analysis of the effect of the co-former on various influencing factors that determine the physicochemical properties of these multi-component systems.
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- Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry
School of Chemistry - Faculties (pre 2018 reorg) > Faculty of Natural and Environmental Sciences (pre 2018 reorg) > Chemistry (pre 2018 reorg)
Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Chemistry (pre 2018 reorg)
School of Chemistry > Chemistry (pre 2018 reorg) - Faculties (pre 2018 reorg) > Faculty of Natural and Environmental Sciences (pre 2018 reorg) > Institute for Life Sciences (pre 2018 reorg)
Current Faculties > Faculty of Environmental and Life Sciences > Institute for Life Sciences > Institute for Life Sciences (pre 2018 reorg)
Institute for Life Sciences > Institute for Life Sciences (pre 2018 reorg) - Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Characterisation and Analytics
School of Chemistry > Characterisation and Analytics
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