Interaction between anions and substituted molecular bowls.

Area of Science:

• Supramolecular Chemistry
• Computational Chemistry
• Materials Science

Background:

• Corannulene derivatives are known for their unique structural and electronic properties.
• Anion recognition is a critical area in chemistry with applications in sensing and catalysis.
• Understanding host-guest interactions is key to designing novel molecular receptors.

Purpose of the Study:

• To investigate the complexation behavior of substituted corannulene bowls with various anions.
• To explore the influence of functional group substitution on the binding affinity and selectivity.
• To determine the preferred binding site of anions within the molecular bowl.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model the complexes.
• Analysis of molecular electrostatic potential (MEP) to understand electronic interactions.
• Evaluation of binding energies to quantify complex stability.

Main Results:

• Substitution with F, Cl, or CN groups inverted the MEP of corannulene bowls, creating positive surface potentials.
• Anions preferentially complexed with the concave face of the substituted bowls.
• Complex stability correlated positively with the magnitude of the positive MEP.
• Electrostatic and dispersion forces were identified as key interaction drivers.

Conclusions:

• Substituted corannulene bowls show promise as anion receptors with preferential concave complexation.
• The electronic properties induced by substitution are crucial for effective anion binding.
• These findings open avenues for designing tailored receptors for specific anion targets.