| A mechanism for the reaction between acetone and hydrogen peroxide leading to the formation of the important homemade explosive Acetone Peroxide is postulated. The proposed mechanistic scheme is based on Raman and Nuclear Magnetic Resonance spectroscopies measurements and is also supported by ab-initio Density Functional Theory calculations using B3LYP 6-311g**d++ method. It was found that for the uncatalyzed reaction, the proposed mechanism of cyclic organic peroxides formation occurs in three steps: monomer formation, polymerization of the 2-hydroperoxipropan-2-ol monomer and cyclization. Calculated rate constants proved to be in agreement with theoretical calculations. The activation energy obtained confirms that the polymerization step is favored in comparison to other possible pathways. In fact, the activation energy is twofold lower than the acetone-monomer reaction and the peroxide-monomer reaction according to experimental and theoretical measurements, which was previously proposed. |
