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Exploration of carvacrol aggregation by laser spectroscopy
Paúl Pinillos1, Fernando Torres-Hernández1, Imanol Usabiaga1
1Department of Physical Chemistry, Faculty of Science and Technology, University of the Basque Country (UPV/EHU), B° Sarriena, S/N, Leioa, 48940, Spain. josea.fernandez@ehu.eus.
Physical Chemistry Chemical Physics : PCCP
|September 16, 2024
Summary
Carvacrol
Area of Science:
- Molecular Spectroscopy
- Quantum Chemistry
- Supramolecular Chemistry
Background:
- Carvacrol, an aromatic monoterpenoid in thyme oil, has implications for human health.
- Understanding carvacrol's structure and interactions is crucial.
Purpose of the Study:
- To characterize the carvacrol monomer, its water complex, dimer, and trimer.
- To elucidate the intramolecular interactions governing their structures.
Main Methods:
- Mass-resolved laser spectroscopy in supersonic expansion.
- Quantum-chemical computations.
- Ion-dip infrared spectroscopy.
Main Results:
- Identified the lowest energy conformer of the carvacrol monomer.
- Characterized the lowest energy isomers of the monohydrated, homodimer, and homotrimer aggregates.
- Observed a balance of hydrogen bonding and dispersion forces in aggregate structures.
Conclusions:
- Hydrogen bonding is the dominant force in the lowest-energy conformations of carvacrol aggregates.
- Dispersion interactions are crucial for stabilizing these aggregates.
- Further research is needed for conclusive assignment of carvacrol monomer conformations.
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