Non-covalent interactions in anisole-(CO₂)_n (n = 1, 2) complexes

Area of Science:

• Chemical Physics
• Molecular Spectroscopy
• Computational Chemistry

Background:

• Non-covalent interactions are crucial for molecular structure and function.
• Experimental measurement of binding energies in molecular complexes is challenging but important.
• Anisole and carbon dioxide form weakly bound clusters with complex interactions.

Purpose of the Study:

• To experimentally and computationally analyze anisole-carbon dioxide (CO2) 1:1 and 1:2 clusters.
• To provide a detailed description of the CO2-anisole interaction.
• To test the capabilities of current experimental and theoretical methods for characterizing weakly bound complexes.

Main Methods:

• Combined experimental and computational analysis.
• Spectroscopic characterization of anisole-CO2 clusters.
• Quantum chemical calculations for binding energies and structures.

Main Results:

• Detailed description of the CO2-anisole interaction obtained.
• Excellent agreement between experimental and theoretical data.
• Binding energies determined for neutral and cation complexes in ground and excited states.
• Evidence for different 1:1+ conformers.

Conclusions:

• The study successfully characterized CO2-anisole clusters, validating combined experimental and computational approaches.
• The findings contribute to understanding non-covalent interactions in molecular systems.
• This work sets a benchmark for studying weakly bound complexes.