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Mechanism for the Uncatalyzed Cyclic Acetone-Peroxide Formation Reaction: An Experimental and Computational Study
In
this study, a mechanism for the uncatalyzed reaction between
acetone and hydrogen peroxide is postulated. The reaction leads to
the formation of the important homemade explosives collectively known
as cyclic acetone peroxides (CAP). The proposed mechanistic scheme
is based on Raman, GC-MS, and nuclear magnetic resonance measurements,
and it is supported by <i>ab initio</i> density functional
theory (DFT) calculations. The results demonstrate that the proposed
mechanism for the uncatalyzed formation reaction of CAP occurs in
three steps: monomer formation, polymerization of the 2-hydroperoxipropan-2-ol
monomer, and cyclization. The temporal decay of the intensities of
important assigned-bands is in excellent agreement with the proposed
mechanism. Previous reports also confirm that the polymerization step
is favored in comparison to other possible pathways