Abstract:This paper features the results of the computational study of thermal decomposition reaction of 5-nitro-5-R-1,3-dioxane compounds, with R=H, Br and CH 3 . Computational calculations were performed on M06-2X/6-311+G(d,p) in gas phase and also in solution with DMSO, at different temperatures. The kinetic and thermodynamic data obtained indicate a favoring of the reaction when the molecule presents a CH 3 substituent group in position 5 and when carried out in DMSO, the stability of the molecules in their energet… Show more
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