Abstract
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.
Keywords
Intermolecular forceIsosurfaceCrystallographyBenzeneCrystal (programming language)Surface (topology)Rendering (computer graphics)DiagramMolecular graphicsMaterials scienceChemical physicsMoleculeChemistryComputer scienceVisualizationGeometryComputer graphicsComputer graphics (images)MathematicsData mining
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Publication Info
- Year
- 1998
- Type
- article
- Volume
- 4
- Issue
- 11
- Pages
- 2136-2141
- Citations
- 855
- Access
- Closed
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Cite This
Joshua J. McKinnon,
Anthony S. Mitchell,
Mark A. Spackman
(1998).
Hirshfeld Surfaces: A New Tool for Visualising and Exploring Molecular Crystals.
Chemistry - A European Journal
, 4
(11)
, 2136-2141.
https://doi.org/10.1002/(sici)1521-3765(19981102)4:11<2136::aid-chem2136>3.0.co;2-g
Identifiers
- DOI
- 10.1002/(sici)1521-3765(19981102)4:11<2136::aid-chem2136>3.0.co;2-g