THz spectroscopic investigation of 2,4-dinitrotoluene

We have investigated the terahertz (THz) spectrum of 2,4-DNT by using Fourier transform infrared spectroscopy in the 0.2-19.5 THz region. We also examined low-frequency intermolecular or phonon modes between 0.2 and 1.8 THz via THz time-domain spectroscopy. The extracted absorption coefficient and refractive index of an intermolecular band at 1.08 THz are similar to110 cm(-1) and 1.67, respectively. Density functional theory (DFT) was applied to obtain structure and vibrational frequencies of 2,4-DNT. The calculated results are in agreement with the experimental data. Observed vibrational frequencies have been interpreted using DFT. Two intermolecular or phonon modes were identified at 1.08 and 2.52 THz. (C) 2004 Elsevier B.V. All rights reserved.