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Issue 23, 2016
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Liquid structure of dibutyl sulfoxide

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Abstract

We present experimental (X-ray diffraction) data on the structure of liquid dibutyl sulfoxide at 320 K and rationalise the data by means of molecular dynamics simulations. Not unexpectedly, DBSO bearing a strong dipolar moiety and two medium length, apolar butyl chains, this compound was characterised by a distinct degree of polar vs. apolar structural differentiation at the nm spatial scale, which was fingerprinted by a low Q peak in its X-ray diffraction pattern. Similar to, but to a larger extent than its shorter chain family members (such as DMSO), DBSO was also characterised by an enhanced dipole–dipole correlation, which was responsible for a moderate Kirkwood correlation factor as well as for the self-association detected in this compound. We show, however, that the supposedly relevant hydrogen bonding correlations between oxygen and the butyl chain hydrogens are of a limited extent only, and only in the case of α-hydrogens is an appreciable indication of the existence of such an interaction found, albeit this turned out to be a mere consequence of the strong dipole–dipole correlation.

Graphical abstract: Liquid structure of dibutyl sulfoxide

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Article information


Submitted
08 Apr 2016
Accepted
16 May 2016
First published
16 May 2016

Phys. Chem. Chem. Phys., 2016,18, 15980-15987
Article type
Paper

Liquid structure of dibutyl sulfoxide

F. Lo Celso, B. Aoun, A. Triolo and O. Russina, Phys. Chem. Chem. Phys., 2016, 18, 15980
DOI: 10.1039/C6CP02335E

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