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Title: Liquid structure of dibutyl sulfoxide

Abstract

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

Authors:
 [1];  [2];  [3];  [4]
  1. Dipartimento di Fisica e Chimica, Palermo (Italy)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Lab Liquidi Ionici, Rome (Italy)
  4. Sapienza Univ., Rome (Italy)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1391719
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal Issue: 23; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lo Celso, Fabrizio, Aoun, Bachir, Triolo, Alessandro, and Russina, Olga. Liquid structure of dibutyl sulfoxide. United States: N. p., 2016. Web. doi:10.1039/c6cp02335e.
Lo Celso, Fabrizio, Aoun, Bachir, Triolo, Alessandro, & Russina, Olga. Liquid structure of dibutyl sulfoxide. United States. doi:10.1039/c6cp02335e.
Lo Celso, Fabrizio, Aoun, Bachir, Triolo, Alessandro, and Russina, Olga. Mon . "Liquid structure of dibutyl sulfoxide". United States. doi:10.1039/c6cp02335e. https://www.osti.gov/servlets/purl/1391719.
@article{osti_1391719,
title = {Liquid structure of dibutyl sulfoxide},
author = {Lo Celso, Fabrizio and Aoun, Bachir and Triolo, Alessandro and Russina, Olga},
abstractNote = {We present experimental (x-ray diffraction) data on the structure of liquid dibutyl sulfoxide at 320 K and rationalize them by means of Molecular Dynamics simulations. Not unexpectedly, DBSO bearing a strong dipolar moiety and two medium length, apolar, butyl chains, this compound turns out to be characterised by a distinct degree of polar-vs-apolar structural differentiation at the nm spatial scale that is fingerprinted in a low Q peak in its x-ray diffraction pattern. Similarly to, but to a larger extent than its shorter chain family members (such as DMSO), DBSO is also characterised by an enhanced dipole-dipole correlation that is responsible for the moderate Kirkwood correlation factor as well as for the self-association detected in this compound. In conclusion, we show however that the supposedly relevant hydrogen bonding correlations between oxygen and butyl chain hydrogens are of limited extent and only in the case of α-hydrogens appreciable indication of the existence of such an interaction is found, but it turns out to be a mere consequence of the strong dipole-dipole correlation.},
doi = {10.1039/c6cp02335e},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 23,
volume = 18,
place = {United States},
year = {Mon May 16 00:00:00 EDT 2016},
month = {Mon May 16 00:00:00 EDT 2016}
}

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Cited by: 3 works
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Works referenced in this record:

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