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A Universal Quantitative Descriptor of the Dispersion Interaction Potential.
1ETH Zürich, Laboratorium für Organische Chemie, Vladimir-Prelog-Weg 2, HCI G207/ETH Zürich, 8093, Zürich, Switzerland.
Angewandte Chemie (International Ed. in English)
|May 21, 2019
Summary
We introduce a new way to visualize and quantify London dispersion forces, crucial for understanding molecular interactions. This tool helps researchers better analyze these ubiquitous attractive forces in chemistry.
Area of Science:
- Chemistry
- Computational Chemistry
- Physical Chemistry
Background:
- London dispersion forces, arising from fluctuating dipoles, are fundamental attractive forces in molecules.
- Despite recent advances, the study of dispersion interactions lacks accessible tools compared to electrostatic interactions.
- Existing methods for analyzing electrostatic interactions (e.g., ESP maps, partial charges) are more developed than those for dispersion.
Purpose of the Study:
- To develop a universal quantitative descriptor for dispersion interaction potentials.
- To enable visual assessment of dispersion using London dispersion potential (LDP) maps.
- To provide quantitative analysis of dispersion through average LDP on the van der Waals surface.
Main Methods:
- Development of a universal quantitative descriptor for dispersion interaction potentials.
- Generation of London dispersion potential (LDP) maps for visual analysis.
- Calculation of average LDP on the van der Waals surface for quantitative assessment.
Main Results:
- A novel quantitative descriptor for dispersion interaction potentials has been established.
- LDP maps provide a visual tool for assessing dispersion interactions.
- The average LDP on the van der Waals surface offers quantitative insights.
- A quantitative dispersion energy scale for elements and substituents was constructed.
- Applications in studying non-covalent interactions and catalysis were demonstrated.
Conclusions:
- The developed descriptor and LDP maps offer powerful new tools for studying dispersion interactions.
- These tools facilitate a deeper understanding and quantitative analysis of dispersion forces in chemistry.
- The findings enable advancements in areas like non-covalent interactions and catalysis research.
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