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dc.contributor.advisorHernández-Rivera, Samuel P.
dc.contributor.authorEspinosa-Fuentes, Eduardo A.
dc.date.accessioned2018-04-09T15:09:02Z
dc.date.available2018-04-09T15:09:02Z
dc.date.issued2009
dc.identifier.urihttps://hdl.handle.net/20.500.11801/380
dc.description.abstractA 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 uncatalized 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.
dc.description.abstractSe postula un mecanismo de reacción entre acetona y peróxido de hidrogeno conduciendo a la formación de explosivos caseros importantes como lo son los peróxidos orgánicos cíclicos. Esta propuesta está basada en mediciones espectroscópicas Raman y resonancia magnética nuclear y apoyado en cálculos de la Teoría del Funcional de la Densidad usando el método B3LYP 6-311g**d++. Se encontró además que el mecanismo propuesto ocurre en tres etapas: formación del monómero, polimerización del monómero 2-hydroperoxipropan-2-ol y ciclación. Las constantes de velocidad encontradas están de acuerdo con las medidas teóricas. La energía de activación obtenida para la reacción de polimerización confirmó que este paso es más favorecido energéticamente que otros posibles canales. De hecho la energía de activación es tres veces más baja que la reacciones entre el monómero con la acetona y el peróxido de hidrogeno de acuerdo a los resultados teóricos y experimentales, previamente propuesto.
dc.language.isoenen_US
dc.subjectRaman spectroscopyen_US
dc.subjectNuclear magnetic resonanceen_US
dc.subjectAcetone and hydrogen peroxide formationen_US
dc.subject.lcshAcetone.en_US
dc.subject.lcshPeroxides.en_US
dc.subject.lcshHydrogen peroxide.en_US
dc.subject.lcshDensity functionals.en_US
dc.subject.lcshExplosives--Detection.en_US
dc.subject.lcshRaman spectroscopy.en_US
dc.subject.lcshNuclear magnetic resonance spectroscopy.en_US
dc.titleExperimental and Dft Studies of the mechanism of cetone-peroxide formation reaction using Raman and nuclear magnetic resonance spectroscopiesen_US
dc.typeThesisen_US
dc.rights.licenseAll rights reserveden_US
dc.rights.holder(c) 2009 Eduardo A. Espinosa-Fuentesen_US
dc.contributor.committeeRomán-Velázquez, Félix R.
dc.contributor.committeeMina-Camilde, Nairmen
dc.contributor.representativeBriano-Peralta, Julio G.
thesis.degree.levelM.S.en_US
thesis.degree.disciplineChemistryen_US
dc.contributor.collegeCollege of Arts and Sciences - Sciencesen_US
dc.contributor.departmentDepartment of Chemistryen_US
dc.description.graduationYear2009en_US


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