Experimental and theoretical model of reactivity and vibrational detection modes of triacetone triperoxide (TATP) and homologues

Leonardo C. Pacheco-Londono; Oliva M. Primera-Pedrozo; Samuel P. Hernandez-Rivera

doi:10.1117/12.578603

29 December 2004 Experimental and theoretical model of reactivity and vibrational detection modes of triacetone triperoxide (TATP) and homologues

Leonardo C. Pacheco-Londono, Oliva M. Primera-Pedrozo, Samuel P. Hernandez-Rivera

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Proceedings Volume 5617, Optically Based Biological and Chemical Sensing for Defence; (2004) https://doi.org/10.1117/12.578603
Event: European Symposium on Optics and Photonics for Defence and Security, 2004, London, United Kingdom

Abstract

Fully optimized molecular geometry, parameters of reactivity and vibrational spectra of triacetone triperoxide (TATP) and homologue organic peroxides were calculated using B3LYP/6-31G(d,p) method within the Density Functional Theory formalism. Infrared and Raman Spectroscopy were utilized to obtain vibrational spectra of the energetic compound. The model consists in the relation found between the Raman Shift location of the important symmetric stretch ν(O-O) of the organic peroxides and the reactivity of the organic peroxides. A good correlation between the band location in the series studied and the x-y plane polarizability component and the ionization energy was found. Gas phase IR absorption of TATP in air was used for developing stand-off detection schemes of the important organic peroxide in air. The sublimation properties of TATP were measured using two methods: Grazing Angle Probe-Fiber Coupled FTIR and gravimetric on stainless steel surfaces. Sublimation rates, loading concentration values and absorbance band areas were measured and modeled using the persistent IR vibrational signature of the ν(C-O) mode.

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Leonardo C. Pacheco-Londono, Oliva M. Primera-Pedrozo, and Samuel P. Hernandez-Rivera "Experimental and theoretical model of reactivity and vibrational detection modes of triacetone triperoxide (TATP) and homologues", Proc. SPIE 5617, Optically Based Biological and Chemical Sensing for Defence, (29 December 2004); https://doi.org/10.1117/12.578603

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