Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry

Abstract

The deuteron quadrupole coupling constant of heavy water in a mixture with DMSO measured by Gordalla and Zeidler shows an unexpected behaviour. A completely different evaluation from computational methods with independent approximations does not reproduce this finding. A critical discussion of all approximations and uncertainties of the computational method is given using the limited results available for this system and results from studies on pure water.