Quantifying Hydrogen-Bond Populations in Dimethyl Sulfoxide/Water Mixtures

Angewandte Chemie
Kwang-Im OhCarlos R Baiz

Abstract

Dimethyl sulfoxide (DMSO) disrupts the hydrogen-bond networks in water. The widespread use of DMSO as a cosolvent, along with its unusual attributes, have inspired numerous studies. Herein, infrared absorption spectroscopy of the S=O stretching mode combined with molecular dynamics and quantum chemistry models were used to directly quantify DMSO/water hydrogen-bond populations in binary mixtures. Singly H-bonded species are dominant at 10 mol %, due to strong DMSO-water interactions. We found an unexpected increase in non-hydrogen-bonded DMSO near the eutectic point (ca. 35 mol %) which also correlates with several abnormalities in the bulk solution properties. We find evidence for three distinct regimes: 1) strong DMSO-water interactions (<30 mol %), 2) ideal-solution-like (30-90 mol %), and 3) self-interaction, or aggregation, regime (>90 mol %). We propose a "step in" mechanism, which involves hydrogen bonding between water and the DMSO aggregate species.

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Citations

Jun 20, 2019·International Journal of Molecular Sciences·Lorenzo AngioliniAbderrazzak Douhal
Feb 8, 2018·Nanoscale·Goutam PramanikPetr Cigler
Dec 23, 2019·The Journal of Chemical Physics·Kwang-Im Oh, Carlos R Baiz
Dec 24, 2019·Structural Dynamics·Myungsam JenYoonsoo Pang
Nov 15, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ankur A Awasthi, Prabhat K Singh
Mar 10, 2021·The Journal of Chemical Physics·Kwang-Im Oh, Carlos R Baiz
May 21, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Maciej Śmiechowski
Sep 4, 2019·Journal of the American Chemical Society·Ravi Kumar Venkatraman, Andrew J Orr-Ewing
Feb 19, 2020·The Journal of Physical Chemistry Letters·Kwang-Im OhCarlos R Baiz
May 11, 2018·The Journal of Physical Chemistry. B·Kwang-Im Oh, Carlos R Baiz
May 20, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Ravi Kumar Venkatraman, Carlos R Baiz
Jan 7, 2021·The Journal of Physical Chemistry. B·A ShalitP Hamm
Nov 26, 2021·The Journal of Physical Chemistry. a·Debopriya SadhukhanG Naresh Patwari

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