Original Publication Date
The Journal of Chemical Physics
DOI of Original Publication
Date of Submission
The structure of acetone and dimethyl sulfoxide in the liquid state is investigated using a combination of neutron diffractionmeasurements and empirical potential structure refinement (EPSR) modeling. By extracting the orientational correlations from the EPSR model, the alignment of dipoles in both fluids is identified. At short distances the dipoles or neighboring molecules are found to be in antiparallel configurations, but further out the molecules tend to be aligned predominately as head to tail in the manner of dipolar ordering. The distribution of these orientations in space around a central molecule is strongly influenced by the underlying symmetry of the central molecule. In both liquids there is evidence for weak methyl hydrogen to oxygen intermolecular contacts, though these probably do not constitute hydrogen bonds as such.
McLain, S. E., Soper, A. K., Luzar, A. Orientational correlations in liquid acetone and dimethyl sulfoxide: A comparative study. The Journal of Chemical Physics 124, 074502 (2006). Copyright © 2006 AIP Publishing LLC.
Is Part Of
VCU Chemistry Publications