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Neutron powder diffraction studies of dimethyl sulfoxide
1ISIS Facility, CCLRC - Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, England. r.m.ibberson@rl.ac.uk
Acta Crystallographica. Section C, Crystal Structure Communications
|September 7, 2005
Summary
The crystal structure of perdeuterodimethyl sulfoxide remains stable from 2 K to 275 K. Neutron diffraction reveals a short S-O bond distance and molecular distortions attributed to methyl group contacts.
Area of Science:
- Solid-state chemistry
- Crystallography
- Molecular structure analysis
Background:
- Perdeuterodimethyl sulfoxide ((CD3)2SO) is a deuterated analog of dimethyl sulfoxide.
- Understanding molecular behavior at cryogenic temperatures is crucial for various scientific applications.
Purpose of the Study:
- To refine and characterize the crystal structure of perdeuterodimethyl sulfoxide.
- To investigate the structural stability of (CD3)2SO across a wide temperature range (2 K to 275 K).
Main Methods:
- High-resolution neutron powder diffraction was employed for structural analysis.
- Crystallographic refinement was performed at multiple temperatures, including 2 K and 100 K.
Main Results:
- The crystal structure determined at 278 K was found to be consistent down to 2 K, indicating high structural stability.
- The sulfur-oxygen (S-O) bond distance at 2 K was measured to be 1.495 (2) Å.
- Molecular distortions from ideal Cs point symmetry were observed and linked to short deuterium-oxygen (D...O) contacts.
Conclusions:
- Perdeuterodimethyl sulfoxide exhibits remarkable structural integrity over a broad temperature range.
- The observed molecular distortions are influenced by intermolecular interactions, specifically D...O contacts.