title: Raman and infrared fingerprint spectroscopy of peroxide-based explosives.
abstract: 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 [4.2.4.2]tetradecane (dicyclopentanone diperoxide)}; TCypDp {6,7,15,16,22,23-Hexaoxatrispiro[4.2.4.2.4.2] henicosane (tricyclopentanone triperoxide)}; DCyhDp {7,8,15,16-tetraoxadispiro [5.2.5.2] hexadecane (dicyclohexanone diperoxide)}; and TCyhTp {7,8,14,15,21,22-hexaoxatrispiro [5.2.5.2.5.2] 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.
authors.affiliation: Chemistry Department, University of Rhode Island, Kingston, Rhode Island, USA. joxley@uri.edu
authors.forename: Jimmie
authors.initials: J
authors.lastname: Oxley
authors.forename: James
authors.initials: J
authors.lastname: Smith
authors.forename: Joseph
authors.initials: J
authors.lastname: Brady
authors.forename: Faina
authors.initials: F
authors.lastname: Dubnikova
authors.forename: Ronnie
authors.initials: R
authors.lastname: Kosloff
authors.forename: Leila
authors.initials: L
authors.lastname: Zeiri
authors.forename: Yehuda
authors.initials: Y
authors.lastname: Zeiri
mesh_terms: D019086:Bridged Bicyclo Compounds, Heterocyclic / Q000737:chemistry; D053834:Explosive Agents / Q000737:chemistry*; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry; D008968:Molecular Conformation; D010545:Peroxides / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods*
chemical_list: D019086:Bridged Bicyclo Compounds, Heterocyclic; D053834:Explosive Agents; D006573:Heterocyclic Compounds, 1-Ring; D010545:Peroxides; C058103:hexamethylenetriperoxidediamine; C495284:triacetone triperoxide