Quantum chemical conformational analysis of 1,2-ethanediol: correlation and solvation effects on the tendency to form internal hydrogen bonds in the gas phase and in aqueous solution

Aqueous solvation of all possible conformers of 1,2-ethanediol are analyzed by the combination of correlated, extended basis set, gas-phase free energies with the quantum statistical SMx models. Aqueous equilibrium population and free energy of solvation for the solute are determined and are in agreement with the experimental results. Free energies of solvation between conformers with and without hydrogen bonds are calculated and show increased trans C-C conformations in aqueous solutions compared to the gas phase.