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 ∼110 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.