Affiliation:
1. Chemistry Department, University of Rhode Island (URI), Kingston, Rhode Island (J.O., J.S., J.B.); Institute of Chemistry, Hebrew University, Jerusalem 91904, Israel (F.D., R.K.); Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel (R.K.); Department of Chemistry, Ben-Gurion University (BGU), Beer-Sheva 84105 Israel (L.Z.); Chemistry Division, NRCN, P.O. Box 9001 Beer-Sheva 84190, Israel (Y.Z.); and Department of Biomedical Engineering, Ben-Gurion University, Beer...
Abstract
A comparative study of the vibrational spectroscopy of peroxide-based explosives is presented. Triacetone triperoxide (TATP) and hexamethylenetriperoxide-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.
Subject
Spectroscopy,Instrumentation