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Updated: Jun 29, 2025
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Water Arrangements upon Interaction with a Rigid Solute: Multiconfigurational Fenchone-(H2O)4-7 Hydrates
Ecaterina Burevschi1, Mhamad Chrayteh2, S Indira Murugachandran1
1Department of Chemistry, King's College London, London SE1 1DB, U.K.
Journal of the American Chemical Society
|April 8, 2024
Summary
Investigating fenchone solvation reveals how water molecules adapt their structures around solutes. This study characterizes fenchone-(water)n complexes, showing significant water cluster rearrangements impacting solvation models.
Area of Science:
- Physical Chemistry
- Chemical Physics
- Supramolecular Chemistry
Background:
- Understanding solute-water interactions is crucial for solvation science and accurate modeling.
- Fenchone, a biogenic ketone, serves as a model solute to investigate solvation dynamics.
Purpose of the Study:
- To characterize the stepwise solvation of fenchone by 4-7 water molecules.
- To elucidate the structural configurations of fenchone-water complexes and their hydrogen bonding networks.
Main Methods:
- Broadband rotational spectroscopy was employed to observe and analyze multiple fenchone-water hydrates.
- Quantum-chemical calculations were integrated with spectral analysis to determine complex configurations.
Main Results:
- Multiple configurations were identified for fenchone-(H2O)4, fenchone-(H2O)5, fenchone-(H2O)6, and fenchone-(H2O)7 complexes.
- Fenchone significantly perturbs water cluster structures, leading to novel arrangements not observed in pure water clusters.
- Specific water arrangements, including a distorted prism and a water cube, were observed, influenced by fenchone's topology.
Conclusions:
- Water molecules exhibit remarkable adaptability in their arrangements around the fenchone solute.
- The study provides critical insights into the solvation process and the influence of solute topology on water network formation.
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