Conformational analysis of dimethyl phosphate in aqueous solution: a density functional theory-based molecular dynamics study

Abstract

The conformational flexibility of the phosphodimethyl ester in aqueous solution at room temperature is explored using density functional theory-based molecular dynamics calculations. The system comprises protonated dimethyl phosphate and 32 water molecules. In spite of the very short time scale investigated (2.2 ps), the simulation provides evidence that solvent reorganization plays an important role in the transition between gauche, gauche and gauche, trans equilibrium conformations.