Abstract: In simulating the chemical shift-concentration curves of organic solvents in the binary mixtures of water with tetrahydrofuran, dioxane, acetonitrile and triethyl phosphate, the formation constants of 1:1 and 1:2 complexes were evaluated. With the constants thus obtained, the ¹H chemical shifts of water were calculated which fit well to those observed, when the ¹H chemical shift of un-combined water is expressed by:^H₂Oδ₀=1.07+3.71e^{k(0.018-1/[H₂O])},where k is a constant characterizing the basicity and molecular weight of the solvent. The degree of structural break of water by organic solvents depends on their basicities.

Key words: Aprotic Solvent, Water solution, NMR, Simulation, Water structure