Spectroscopic and theoretical evidence for the cooperativity between red-shift hydrogen bond and blue-shift hydrogen bond in DMSO aqueous solutions

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Jan;69(1):211-5. doi: 10.1016/j.saa.2007.03.034. Epub 2007 Mar 30.

Abstract

The cooperativity between red-shifted hydrogen bond and blue-shifting hydrogen bond in dimethyl sulfoxide aqueous solutions was studied by methods of quantum chemical calculations and infrared spectroscopy. The water molecule plays a different role in two types of hydrogen bonds: proton-donor in red-shifted hydrogen bond and proton-acceptor in blue-shifting hydrogen bond. The cooperativity is not prominent if the ring structure is formed through the OHcdots, three dots, centeredOS H-bond and CHcdots, three dots, centeredO(w) H-bond. However, if the methyl groups in the above ring structure participate in second CHcdots, three dots, centeredO(w) H-bond, the cooperativity is increased. The second CHcdots, three dots, centeredO(w) H-bond enhances OHcdots, three dots, centeredOS H-bond and weakens the first CHcdots, three dots, centeredO(w) H-bond.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Dimethyl Sulfoxide / chemistry*
  • Hydrogen Bonding
  • Models, Molecular
  • Solutions
  • Spectrum Analysis
  • Thermodynamics
  • Vibration
  • Water / chemistry

Substances

  • Solutions
  • Water
  • Dimethyl Sulfoxide