Ruiz, PabloQuijano, SilviaQuijano, Jairo2025-04-082025-04-082022-08Ruiz, P., Quijano, S., & Quijano, J. (2022). Computational investigation of thermal decomposition mechanism of 5-nitro-5-R-1,3-dioxane compounds. Structural Chemistry, 33(4), 1149–1155. https://doi.org/10.1007/s11224-022-01891-610400400https://repositorio.usc.edu.co/handle/20.500.12421/6396This 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 CH3. Computational calculations were performed with M06-2X, MPWB1K, PBE0 and ωB97X-D functionals, and 6–311 + G(d,p) basis set 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 substituent groups in position 5 and when carried out in DMSO, the stability of the molecules in their energetic components was discussed, too. For R = H two different reaction mechanisms were proposed and studied. Wiberg bond indices were obtained for the reactions studied and the results were examined in terms of bond formation and bond breaking progress as well.enrepositorio.usc.edu.BronidoxDFTNitrous acidSubstituted dioxanesThermal decomposition5-Nitro-5-R-1.3-dioxanesArticle