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Updated: Jun 6, 2025
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Alcohol Self-Aggregation: the Preferred Configurations of the Ethanol Trimer
S Indira Murugachandran1, Isabel Peña1,2, Al Mokhtar Lamsabhi3
1Department of Chemistry, King's College London, London, SE1 1DB, United Kingdom.
Angewandte Chemie (International Ed. in English)
|November 29, 2024
Summary
Ethanol aggregation reveals four unique structures stabilized by hydrogen bonds and dispersion forces. Understanding these molecular interactions is key to modeling complex chemical and biological systems.
Area of Science:
- Physical Chemistry
- Supramolecular Chemistry
- Spectroscopy
Background:
- Accurate modeling of supramolecular structures requires atomic-level understanding of molecular aggregation.
- Investigating the gas-to-liquid phase transition necessitates knowledge of molecular interactions.
Purpose of the Study:
- To investigate the structures and forces governing ethanol aggregation at the molecular level.
- To identify and characterize different isomers of the ethanol trimer.
Main Methods:
- Utilized microwave spectroscopy for experimental observation of ethanol trimers.
- Performed extensive quantum chemical calculations to predict and confirm structures.
- Analyzed spectroscopic parameters and collisional relaxation effects.
Main Results:
- Identified four distinct isomers of the ethanol trimer.
- Observed stabilization through O-H O hydrogen bonds forming six-membered rings.
- Found significant contributions from secondary C-H O hydrogen bonds and H H dispersion contacts.
- Gauche conformations were predominant in the favored structures.
Conclusions:
- Ethanol aggregation involves complex interactions including hydrogen bonding and dispersion forces.
- The study highlights critical changes in aggregation behavior with increasing molecular size.
- Findings provide insights into the unique properties of ethanol in chemical and biological contexts.
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