Proceedings of SPIE, the International Society for Optical Engineering/Proceedings of SPIE · 2004 · 17 citations · 4 references
Natural SciencesChemical EngineeringChemistryOrganic ChemistrySpectroscopyTheoretical ChemistryDensity Functional TheoryInfrared SpectroscopyMolecular Orbital TheoryNear-infrared SpectroscopyRaman SpectroscopyVibrational SpectroscopyComputational Vibrational SpectroscopyElectronic Structure AnalysisElectronic Structure TheoryExplosives ChemistryInfrared SpectraRaman SpectraRotational-vibrational SpectroscopySpectroscopic Characterization Of Intermediates
Non nitrogen containing, organic peroxides explosives Triacetone triperoxide and diacetone diperoxide have been prepared in the laboratory in order to study various aspects of their synthesis and their experimental and theoretical spectroscopic characteristics. By using different proportions of acetone/hydrogen peroxide (Ac/H<sub>2</sub>O<sub>2</sub>), sulfuric, hydrochloric and methanosulfuric acids as catalyzers, it was possible to obtain both compounds in a rapid and simple form. Raman, IR spectroscopy, and GC-MS were used in order to determine the precursors, intermediates and final analytes. Experiments and theoretical studies using density functional theory (DFT) have been used in the elucidation step of the mechanism of the synthesis of the so called "transparent" explosives. The B3LYP functional with the 6-31G** basis set was used to carry out the electronic structure calculation of the intermediates and internal rotations and vibrations of TATP. Raman spectra of solid TATP and FTIR spectra of gas TATP, were recorded in order to assign the experimental spectra. Although full agreement with experiment was not obtained, spectral features of the main TATP bands were assigned.
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