Liquid structure of dibutyl sulfoxide

Lo Celso, Fabrizio; Aoun, Bachir; Triolo, Alessandro; Russina, Olga

doi:10.1039/c6cp02335e

Title: Liquid structure of dibutyl sulfoxide

Journal Article · Mon May 16 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/c6cp02335e · OSTI ID:1391719

Lo Celso, Fabrizio ^[1]; Aoun, Bachir ^[2]; Triolo, Alessandro ^[3]; Russina, Olga ^[4]

Dipartimento di Fisica e Chimica, Palermo (Italy)
Argonne National Lab. (ANL), Argonne, IL (United States)
Lab Liquidi Ionici, Rome (Italy)
Sapienza Univ., Rome (Italy)

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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1391719

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 23 Vol. 18; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (3)

Binary mixtures of novel sulfoxides and water: intermolecular structure, dynamic properties, thermodynamics, and cluster analysis Chaban, Vitaly V. Physical Chemistry Chemical Physics, Vol. 20, Issue 36 https://doi.org/10.1039/c8cp04012e	journal	January 2018
Binary mixtures of novel sulfoxides and water: intermolecular structure, dynamic properties, thermodynamics, and cluster analysis Chaban, Vitaly V. Physical Chemistry Chemical Physics, Vol. 20, Issue 36 https://doi.org/10.1039/c8cp04012e	journal	January 2018
Binary Mixtures of Novel Sulfoxides and Water: Intermolecular Structure, Dynamic Properties, Thermodynamics, and Cluster Analysis Chaban, Vitaly V. arXiv https://doi.org/10.48550/arxiv.1806.09520	text	January 2018

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