Raman and infrared fingerprint spectroscopy of peroxide-based explosives

Jimmie Oxley, James Smith, Joseph Brady, Faina Dubnikova, Ronnie Kosloff, Leila Zeiri, Yehuda Zeiri

Research output: Contribution to journalArticlepeer-review

79 Scopus citations


A comparative study of the vibrational spectroscopy of peroxide-based explosives is presented. Triacetone triperoxide (TATP) and hexamethyl- enetriperoxide-diamine (HMTD), now commonly used by terrorists, are examined as well as other peroxide-ring structures: DADP (diacetone diperoxide); TPTP [3,3,6,6,9,9-Hexaethyl-1,2,4,5,7,8-hexaoxo-nonane (tripentanone triperoxide)]; DCypDp {6,7,13,14-Tetraoxadispiro []tetradecane (dicyclopentanone diperoxide)}; TCypDp {6,7,15,16,22,23-Hexaoxatrispiro[] henicosane (tricyclopentanone triperoxide)}; DCyhDp {7,8,15,16-tetraoxadispiro [] hexadecane (dicyclohexanone diperoxide)}; and TCyhTp {7,8,14,15,21,22- hexaoxatrispiro [] tetracosane (tricyclohexanone triperoxide)}. Both Raman and infrared (IR) spectra were measured and compared to theoretical calculations. The calculated spectra were obtained by calculation of the harmonic frequencies of the studied compounds, at the density functional theory (DFT) B3LYP/cc-pVDZ level of theory, and by the use of scaling factors. It is found that the vibrational features related to the peroxide bonds are strongly mixed. As a result, the spectrum is congested and highly sensitive to minor changes in the molecule.

Original languageEnglish
Pages (from-to)906-915
Number of pages10
JournalApplied Spectroscopy
Issue number8
StatePublished - 1 Jan 2008


  • Explosives
  • IEDs
  • IR spectroscopy
  • Improvised explosives
  • Infrared spectroscopy
  • Peroxides
  • Raman spectroscopy
  • Remote detection
  • Triacetone triperoxide

ASJC Scopus subject areas

  • Instrumentation
  • Spectroscopy


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