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

Authors
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
1386-1425
Publisher
Elsevier
Publication Date
Volume
69
Issue
1
Identifiers
DOI: 10.1016/j.saa.2007.03.034
Keywords
  • Cooperativity
  • Hydrogen Bond
  • Ab Initio
  • Ft-Ir Spectroscopy
  • Dimethyl Sulfoxide
Disciplines
  • Chemistry
  • Physics

Abstract

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 O H⋯O S H-bond and C H⋯O w H-bond. However, if the methyl groups in the above ring structure participate in second C H⋯O w H-bond, the cooperativity is increased. The second C H⋯O w H-bond enhances O H⋯O S H-bond and weakens the first C H⋯O w H-bond.

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