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.