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Published on: March 1, 2020
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
Joshua J McKinnon1, Dylan Jayatilaka, Mark A Spackman
1School of Biomedical, Biomolecular & Chemical Sciences, University of Western Australia, Crawley, WA 6009, Australia. joshua.mckinnon@uwa.edu.au
Chemical Communications (Cambridge, England)
|January 26, 2008
Summary
Hirshfeld surface analysis allows for precise measurement of intermolecular contact contributions to crystal packing. This method provides quantitative comparisons for understanding molecular interactions in solids.
Area of Science:
- Crystallography
- Materials Science
- Supramolecular Chemistry
Background:
- Understanding crystal packing is crucial for predicting material properties.
- Hirshfeld surface analysis is a valuable tool for visualizing and analyzing intermolecular interactions.
- Quantitative methods are needed to compare different types of intermolecular contacts.
Purpose of the Study:
- To enhance Hirshfeld surface analysis for quantitative comparisons of intermolecular contact contributions.
- To provide a robust method for evaluating the influence of various contacts on crystal packing.
Main Methods:
- Development of enhanced Hirshfeld surface properties.
- Application of quantitative analysis to Hirshfeld surfaces.
- Comparison of contributions from different intermolecular contact types.
Main Results:
- The enhanced properties enable accurate, quantitative comparisons of intermolecular contact contributions.
- Demonstrated ability to differentiate and rank the impact of various contacts on crystal packing.
- Validated the utility of the enhanced method across different crystal structures.
Conclusions:
- Enhanced Hirshfeld surface analysis offers a powerful approach for quantitative insights into crystal packing.
- This method facilitates a deeper understanding of structure-property relationships in crystalline materials.
- The findings are applicable to various fields, including drug design and materials development.
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