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Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.
Natalia Sacharczuk1, Anna Olejniczak1, Maciej Bujak2
1Faculty of Chemistry, Adam Mickiewicz University, Uniwersytetu Poznanskiego 8, Poznan 61-614, Poland.
Iucrj
|November 29, 2023
Summary
High pressure studies reveal how simple ethers like diethyl ether and dimethyl ether change their molecular shapes and interactions. Diethyl ether shifts to a higher-energy form under pressure, while di-n-propyl ether remains stable.
Area of Science:
- Solid-state chemistry
- Crystallography
- Molecular dynamics
Background:
- Understanding the behavior of simple symmetric primary ethers under varying conditions is crucial for materials science.
- Conformational preferences and intermolecular interactions dictate the physical properties of organic molecules.
Purpose of the Study:
- To investigate the structural transformations and conformational changes of primary ethers under high pressure.
- To determine the crystal structure of di-n-propyl ether and its pressure-dependent stability.
Main Methods:
- High-pressure X-ray diffraction studies were employed to determine the crystal structures.
- Analysis of intermolecular contacts (CH...O) and conformational analysis were performed.
Main Results:
- High pressure induces conformational changes in diethyl ether, favoring the higher-energy trans-gauche conformer.
- Dimethyl ether exhibits similar pressure-induced transformations in its intermolecular CH...O bonds.
- The crystal structure of di-n-propyl ether was determined and found to be stable across a wide pressure range (1.70–5.30 GPa).
Conclusions:
- High pressure significantly influences the conformational landscape and intermolecular interactions of small primary ethers.
- Diethyl ether and dimethyl ether display pressure-induced phase transitions involving conformational shifts.
- Di-n-propyl ether demonstrates remarkable structural stability under high pressure, suggesting potential applications in high-pressure environments.
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