Abstract
Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.
Keywords
Intermolecular forceChemistryComputational chemistryChemical physicsNanotechnologyMaterials scienceMoleculeOrganic chemistry
Affiliated Institutions
Related Publications
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals
A new way of exploring packing modes and intermolecular interactions in molecular crystals is described, using Hirshfeld surfaces to partition crystal space. These molecular Hir...
Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis
Graphical tools based on Hirshfeld surfaces and two-dimensional (2D) fingerprint plots are shown to be valuable for visualizing and analyzing intermolecular interactions in poly...
Fingerprinting intermolecular interactions in molecular crystals
We have recently described a remarkable new way of exploring packing modes and intermolecular interactions in molecular crystals using a novel partitioning of crystal space. The...
Hirshfeld surface analysis
In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt ...
Hirshfeld Surfaces: A New Tool for Visualising and Exploring Molecular Crystals
Striking new images of molecular crystals are afforded by isosurface rendering of smooth, nonoverlapping molecular surfaces arising from a novel partitioning of crystal space. S...
Publication Info
- Year
- 2007
- Type
- article
- Issue
- 37
- Pages
- 3814-3814
- Citations
- 3310
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
3310
OpenAlex
Cite This
Joshua J. McKinnon,
Dylan Jayatilaka,
Mark A. Spackman
(2007).
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.
Chemical Communications
(37)
, 3814-3814.
https://doi.org/10.1039/b704980c
Identifiers
- DOI
- 10.1039/b704980c