Isomerization of Acetone into 1-Propen-2-ol in Interstellar Ices

The results of the quantum-mechanical study of the one-step acetone transformation to 1-propen-2-ol in the solid phase under deep space conditions are presented. The study explicitly considers the involvement of additional water molecules in isomerization, which simulates the solid phase conditions within the SCRF//PCM approach. This leads to a decrease in the barrier height of 65.6 kcal/mol corresponding to the gas-phase transition approximately by half. It is shown that its energy is minimum with the involvement of three additional water molecules in the transition state.