Experimental and DFT Study of the Mechanism of Acetone - Peroxide Reaction Using Raman and Nuclear Magnetic Spectrometry

In this research has been proposed a mechanism for the Acetone – Peroxide formation reaction based on Raman and NMR spectrometry measurements supported by computational ab-initio Density Functional Theory (DFT) methods at 6-311g**d++ basis set. It was found that the mechanism comprises three steps: monomer formation, polymerization of the 2-hydroperoxipropan-2-ol monomer and cyclation. Rate constants were measured and the thermodynamic states were determined and proved to be in accordance with theoretical calculations. The activation energy for the polymerization reaction was proven to be more energy favored in comparison to other possible reactions. In fact it is threefold lower than the Acetone-monomer reaction and Peroxide-monomer reaction according to experimental and theoretical measurements, which was also proposed by Torent'ev and collaborators.