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Hirshfeld Surfaces: A New Tool for Visualising and Exploring Molecular Crystals
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1998
Year
Crystal StructureEngineeringNew ToolChemistryMolecular GraphicHirshfeld SurfacesCrystal SpaceExploring Molecular CrystalsMolecular CrystalsMolecular SimulationIsosurface RenderingBiophysicsSurface ReconstructionPhysicsPhysical ChemistrySupramolecular ChemistryCrystallographyCrystal Structure DesignNatural SciencesSpectroscopy
Striking new images of molecular crystals are afforded by isosurface rendering of smooth, nonoverlapping molecular surfaces arising from a novel partitioning of crystal space. Surface features characteristic of different types of intermolecular interactions are identified, for example for the edge-to-face C−H⋅⋅⋅π interaction in the packing diagram of benzene shown here.