Terahertz Spectra of L-Ascorbic Acid and Thiamine Hydrochloride Studied by Terahertz Spectroscopy and Density Functional Theory

Abstract

We have investigated the terahertz spectra of L-ascorbic acid and thiamine hydrochloride measured by terahertz time-domain spectroscopy (THz-TDS) and Fourier transform infrared spectroscopy (FTIR). The measured absorption spectra were demonstrated to be in good agreement with the results simulated by Density Functional Theory (DFT) using hybrid functional B3LYP with basis set of 6-31G (d), except with slight frequency shift and few peaks missing. We presented the comparison of measured spectra by the FTIR spectroscopy employing low temperature silicon bolometer as detector and the TDS system. The measured spectra of the L-ascorbic acid showed shoulder bands at 0.25, 1.1, 1.5, 1.82, 2.03, 2.30, 2.44, 2.67, 2.97, 3.12, and 3.40 THz, respectively. The spectra of the thiamine hydrochloride show shoulder bands at 0.48, 1.11, 1.57, 1.75, 1.92, 2.08, 2.31, 2.53, 2.69, 2.85, 3.12, 3.22, and 3.31 THz. Most absorption peaks of the two samples agree with the results simulated by Density Function Theory (DFT) method of Gaussian 09 software. In our work, more spectral peaks based on experimental and theoretical results were found in comparison to that of other groups, since we employed higher sensitive FTIR measurement system and considered the effect of number of molecule unit in simulation. The study suggests that the effect of intermolecular vibration is stronger than intramolecular interaction on the absorption bands in THz region.