title: Infrared spectroscopy and Density Functional Theory of crystalline β-2,4,6,8,10,12-hexanitrohexaaziosowurtzitane (β CL-20) in the region of its C-H stretching vibrations.
abstract: Molecular vibrational spectroscopy provides a useful tool for material characterization and model verification. We examine the CH stretching fundamental and overtones of energetic material β-2,4,6,8,10,12-hexanitrohexaaziosowurtzitane (β-CL-20) by Raman spectroscopy, Fourier Transform Infrared Spectroscopy, and Laser Photoacoustic Overtone Spectroscopy, and utilize Density Functional Theory to calculate the C-H bond energy of β-CL-20 in a crystal. The spectra reveal four intense and distinct features, whose analysis yields C-H stretching fundamental frequencies and anharmonicity values that range from 3137 to 3170 cm(-1) and 53.8 to 58.8 cm(-1), respectively. From these data, we estimate an average value of 42,700 cm(-1) (5.29 eV) for the C-H bond energy, a value that agrees with our quantum mechanical calculations.
authors.affiliation: US Army Research Laboratory, ARL-RDL-WMM-A, Aberdeen Proving Ground, MD 21005, United States.
authors.forename: K D
authors.initials: KD
authors.lastname: Behler
authors.forename: R
authors.initials: R
authors.lastname: Pesce-Rodriguez
authors.forename: J
authors.initials: J
authors.lastname: Cabalo
authors.forename: R
authors.initials: R
authors.lastname: Sausa
mesh_terms: D001952:Bridged-Ring Compounds / Q000737:chemistry*; D003460:Crystallization; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D001952:Bridged-Ring Compounds