Reaction paths of the water-assisted solvolysis of N,N-dimethylformamide.

Density functional theory calculations were conducted on the title reactions with explicit inclusion of a variety of water molecules, H-CO-NMe2+MeOH+(H2O)n-->H-CO-OMe+HNMe2+(H2O)n. Geometries of transition states, reactant-like complexes and product-like ones were determined by the use of RB3LYP/6-31G(d) SCRF=dipole. Concerted paths were examined with n=0-3.