Individual solvent/solute interactions through social isomerism

Area of Science:

• Supramolecular Chemistry
• Solution Chemistry
• Physical Chemistry

Background:

• Understanding molecular interactions is key to designing new materials and processes.
• Coencapsulation phenomena are fundamental in various chemical and biological systems.
• Characterizing the energetic landscape of molecular complexes informs chemical behavior.

Purpose of the Study:

• To investigate the reversible coencapsulation of solute and solvent molecules.
• To determine the relative energies of isomeric complexes formed during coencapsulation.
• To evaluate intermolecular interactions between aromatic solutes and common solvents.

Main Methods:

• Utilizing Nuclear Magnetic Resonance (NMR) spectroscopy to assess complex energies.
• Conducting coencapsulation experiments in solution at ambient temperature.
• Systematically analyzing interactions between a set of aromatic solutes and diverse solvents.

Main Results:

• Demonstrated reversible coencapsulation of single solute and solvent molecules.
• Identified and characterized two distinct isomeric complexes (social isomers).
• Quantified the energetic differences between these isomers using NMR data.
• Provided a comprehensive evaluation of intermolecular forces between 3 aromatic solutes and 15 solvents.

Conclusions:

• The study successfully elucidates the formation and energetic properties of coencapsulated molecular complexes.
• NMR spectroscopy is a powerful tool for characterizing social isomers and their interactions.
• Findings contribute to the fundamental understanding of solute-solvent interactions in solution.