Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure

The structures of the simplest symmetric primary ethers [(C H ) O, n = 1-3] determined under high pressure revealed their conformational preferences and intermolecular interactions. In three new polymorphs of diethyl ether (C H ) O, high pressure promotes intermolecular CH...O contacts and enforces...

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Bibliographic Details
Published in:IUCrJ 2024-01, Vol.11 (Pt 1), p.57-61
Main Authors: Sacharczuk, Natalia, Olejniczak, Anna, Bujak, Maciej, Dziubek, Kamil Filip, Katrusiak, Andrzej, Podsiadło, Marcin
Format: Article
Language:English
Subjects:
aliphatic ethers
Computer software industry
conformation–aggregation interplay
Contact pressure
Crystal structure
Crystals
Data collection
Diethyl ether
Dimethyl ether
Ethers
High pressure
in situ crystallization
Methyl ether
Molecular structure
Research Papers
Single crystals
Structure
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Summary:The structures of the simplest symmetric primary ethers [(C H ) O, n = 1-3] determined under high pressure revealed their conformational preferences and intermolecular interactions. In three new polymorphs of diethyl ether (C H ) O, high pressure promotes intermolecular CH...O contacts and enforces a conversion from the trans-trans conformer present in the α, β and γ phases to the trans-gauche conformer, which is higher in energy by 6.4 kJ mol , in the δ phase. Two new polymorphs of dimethyl ether (CH ) O display analogous transformations of the CH...O bonds. The crystal structure of di-n-propyl ether (C H ) O, determined for the first time, is remarkably stable over the whole pressure range investigated from 1.70 up to 5.30 GPa.
ISSN:2052-2525
2052-2525
DOI:10.1107/S2052252523009995