Liquid structure of dibutyl sulfoxide

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

Risultato della ricerca: Article

6 Citazioni (Scopus)

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.
Lingua originaleEnglish
pagine (da-a)15980-15987
Numero di pagine8
RivistaPhysical Chemistry Chemical Physics
Volume18
Stato di pubblicazionePublished - 2016

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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