Disproving the iceberg effect? A study of the deuteron quadrupole couplingconstant of water in a mixture with dimethyl sulfoxide via computer simulations

The deuteron quadrupole coupling constant of water in the binary system wat er/dimethyl sulfoxide was calculated for different compositions at ambient conditions. To that purpose molecular dynamics simulations were combined wi th quantum chemical ab initio calculations in a cluster approach. The calcu lated values are in the same quantitative range as that observed in the exp erimental study of Gordalla and Zeidler,(1) although their dependence on co mposition differs.