Oxley Jimmie, Smith James, Brady Joseph, Dubnikova Faina, Kosloff Ronnie, Zeiri Leila, Zeiri Yehuda
Chemistry Department, University of Rhode Island, Kingston, Rhode Island, USA.
Appl Spectrosc. 2008 Aug;62(8):906-15. doi: 10.1366/000370208785284420.
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.
本文介绍了基于过氧化物的炸药的振动光谱的比较研究。研究了如今恐怖分子常用的三丙酮三过氧化合物（TATP）和六亚甲基三过氧化二胺（HMTD），以及其他过氧化物环结构：二丙酮二过氧化合物（DADP）；3,3,6,6,9,9-六乙基-1,2,4,5,7,8-六氧杂壬烷（三戊酮三过氧化合物，TPTP）；6,7,13,14-四氧杂双螺[4.2.4.2]十四烷（二环戊酮二过氧化合物，DCypDp）；6,7,15,16,22,23-六氧杂三螺[4.2.4.2.4.2]二十一烷（三环戊酮三过氧化合物，TCypDp）；7,8,15,16-四氧杂双螺[5.2.5.2]十六烷（二环己酮二过氧化合物，DCyhDp）；以及7,8,14,15,21,22-六氧杂三螺[5.2.5.2.5.2]二十四烷（三环己酮三过氧化合物，TCyhTp）。测量了拉曼光谱和红外（IR）光谱，并与理论计算结果进行了比较。计算光谱是通过在密度泛函理论（DFT）B3LYP/cc-pVDZ理论水平上计算所研究化合物的谐频，并使用比例因子得到的。研究发现，与过氧化物键相关的振动特征强烈混合。因此，光谱拥挤，对分子中的微小变化高度敏感。
