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Visualizing the locality of intermolecular interactions in organic crystals
1Department of Pharmaceutical Sciences, 514 College of Pharmacy, University of Kentucky, 725 Rose Street, Lexington, KY 40536-0082, United States. tonglei@uky.edu
Journal of Molecular Graphics & Modelling
|September 29, 2007
Summary
Density functional theory (DFT) and Fukui functions analyze molecular electronic structures. This study shows Fukui functions can describe intermolecular interactions in organic crystals, using aspirin as an example.
Area of Science:
- Computational Chemistry
- Solid-State Chemistry
- Materials Science
Background:
- Density functional theory (DFT) offers a robust framework for electronic structure analysis in molecules and crystals.
- The Fukui function, derived from electron density, quantifies a system's response to electronic changes.
- Local polarizability is linked to the Fukui function, suggesting its potential for studying intermolecular interactions.
Purpose of the Study:
- To explore the application of Fukui functions in understanding intermolecular interactions within organic crystals.
- To demonstrate the utility of DFT-based concepts for analyzing the electronic structure of organic crystalline solids.
- To investigate molecular packing effects on electronic properties using the Fukui function.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Analysis of electron density-based Fukui functions.
- Application to a single crystal of aspirin.
Main Results:
- The Fukui function was successfully applied to analyze intermolecular interactions in the aspirin crystal.
- The study demonstrated the correlation between local electronic properties and molecular packing.
- DFT-based concepts show promise for electronic structure studies of organic crystals.
Conclusions:
- Fukui functions are valuable for characterizing intermolecular interactions in organic crystals.
- DFT provides powerful tools for probing the electronic behavior of crystalline organic materials.
- This approach offers insights into structure-property relationships in organic solids.
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