Comprehensive infrared study of tetryl, dinitrotoluene, and trinitrotoluene compounds

The present work describes an experimental and theoretical study of energetic materials used for detecting explosives in order to prevent terrorist actions, as well as for de-mining projects. Particular attention was devoted to examining the infrared absorption spectroscopy of classic explosives in order to create a useful mobile apparatus for on-field detection of explosives. This paper reports the vibrational absorption spectra of tetryl, dinitrotoluene, and trinitrotoluene molecules approached using two different spectroscopic techniques, Fourier transform infrared spectroscopy (FT-IR) and laser photoacoustic spectroscopy (LPAS). Diffuse reflectance Fourier transform infrared spectra of all samples were analyzed in a very wide spectral range (400–7500 cm−1) showing for the first time the existence of weak absorption bands attributable to overtones or combination bands, while laser photoacoustic spectroscopy spectra have been investigated in the fingerprint region of organic compounds that share the CO2 laser emission range (∼920–1100 cm−1). The Fourier transform infrared spectra of both matrix isolated dinitrotoluenes have been also investigated. The theoretical treatment of tetryl is reported for the first time.