Characterization of peroxide-based explosives using Raman spectroscopy: isotopic analysis and DFT calculations of triacetone triperoxide (TATP)

Carolyn S. Brauer; Jeffrey Barber; James C. Weatherall; Barry T. Smith; Jill Tomlinson-Phillips; Alfred Wooten

doi:10.1117/12.888867

2 June 2011 Characterization of peroxide-based explosives using Raman spectroscopy: isotopic analysis and DFT calculations of triacetone triperoxide (TATP)

Carolyn S. Brauer, Jeffrey Barber, James C. Weatherall, Barry T. Smith, Jill Tomlinson-Phillips, Alfred Wooten

Author Affiliations +

Proceedings Volume 8019, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense X; 80190H (2011) https://doi.org/10.1117/12.888867
Event: SPIE Defense, Security, and Sensing, 2011, Orlando, Florida, United States

Abstract

The Raman spectra of triacetone triperoxide (TATP) and its fully deuterated isotopologue (d₁₈-TATP) have been measured. Density functional theory calculations were performed using the EDF2/6-311++G** and B3LYP/6-311++G** methods/basis set to predict the Raman spectra of both the parent and deuterated isotopologues. The predicted isotopic shifts were used to identify frequency shifts in the experimental results and tentative assignments have been made for 10 fundamental vibrational modes of d₁₈-TATP.

Citation Download Citation

Carolyn S. Brauer, Jeffrey Barber, James C. Weatherall, Barry T. Smith, Jill Tomlinson-Phillips, and Alfred Wooten "Characterization of peroxide-based explosives using Raman spectroscopy: isotopic analysis and DFT calculations of triacetone triperoxide (TATP)", Proc. SPIE 8019, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense X, 80190H (2 June 2011); https://doi.org/10.1117/12.888867

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