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Visualising aromaticity of bowl-shaped molecules
Patrick W Fowler1, Alessandro Soncini
1Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK. p.w.fowler@sheffield.ac.uk
Physical Chemistry Chemical Physics : PCCP
|September 17, 2011
Summary
Visualizing induced current density maps aids in diagnosing ring-current aromaticity for bowl-shaped molecules. This method was applied to indenocorannulene precursors of [60]fullerene.
Area of Science:
- Organic Chemistry
- Computational Chemistry
- Materials Science
Background:
- Assessing aromaticity in complex, non-planar molecules like indenocorannulenes is challenging.
- Traditional methods for determining aromaticity may not be directly applicable to bowl-shaped structures.
- Understanding electronic response to magnetic fields is crucial for molecular design.
Purpose of the Study:
- To develop a straightforward method for diagnosing ring-current aromaticity in bowl-shaped molecules.
- To apply this method to indenocorannulene precursors, which are relevant to [60]fullerene synthesis.
- To visualize and analyze induced current densities in these novel molecular systems.
Main Methods:
- Calculation of induced current density maps using the ipsocentric pseudo-π model.
- Superposition of planar slices of these current density maps.
- Application of the method to indenocorannulene precursors.
Main Results:
- The superposition of current density slices provides a simple visual diagnostic tool for ring-current aromaticity.
- Distinct patterns of induced currents were observed in the indenocorannulene precursors.
- The method successfully identified characteristics indicative of aromaticity in these complex structures.
Conclusions:
- The developed visualization technique offers an accessible approach to assessing aromaticity in bowl-shaped molecules.
- This method is effective for studying novel aromatic systems like indenocorannulenes.
- The findings contribute to the understanding of electronic properties relevant to fullerene chemistry.
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