[Spectral analysis of nitrofurantoin in the terahertz frequency range].

The present article measured the absorption coefficient spectra and refractive index spectra of nitrofurantoin original drug, which is one kind of nitrofuran drugs, in the terahertz frequency range from 0.2 to 1.8 THz using terahertz time-domain spectroscopy. The results showed that there exist a number of characteristic absorption peaks of nitrofurantoin with different intensity in the range and the absorption coefficient spectra can be used to identify nitrofurantoin. The article also simulated absorption coefficient spectra of nitrofurantoin molecule within 0.2 - 1.8 THz using density functional theory by Gaussian software, and vibrational modes of some peaks in the experimental absorption coefficient spectra were analyzed and identified. The results show that the experimental absorption peaks at 1.25 and 1.60 THz correspond with the theoretical peaks at 1.30 and 1.67 THz, and these experimental peaks were caused by intramolecular vibrational modes of nitrofurantoin.

[Terahertz time-domain spectroscopy of alpha endosulfan persistent organic pollutant].

Frequency-dependent absorption coefficient spectrum and refractive index spectrum of alpha endosulfan, a kind of persistent organic pollutants, are presented in the terahertz frequency region by terahertz (THz) time-domain spectroscopy (TDS). The spectral features in the THz region have a number of unique characteristic absorption peaks. The result demonstrates that THz-TDS is a promising method to identify materials. Then we adopted density functional calculation method to analyze theoretic absorption coefficients of single alpha endosulfan molecule within 0.2-2 THz. The results show that absorption peaks at 1.68, 1.91 THz in theoretical calculation correspond to 1.7, 1.88 THz in the experiment. Finally, vibrational modes and approximate assignments were discussed, showing that these matched peaks are caused by intramolecular vibrational modes of alpha endosulfan. Others might be related to intermolecular vibrational modes or combined vibrational modes.