[Terahertz spectroscopic investigation of crystalline beta-D-galactopyranose].
In order to deeply understand the spectral characteristics of beta-D-galactopyranose in the terahertz region, terahertz time-domain spectroscopy was used to measure the absorption coefficient and refractive index in the frequency range 0.3-3.0 THz at room temperature, and Fourier transform infrared spectroscopy was also used to obtain the absorption spectrum between 1.5 and 19.5 THz. In parallel with the experimental study, the 6-311+G * * basis set and density functional theory(DFT) were applied to obtain the structure and vibrational frequencies of the isolated beta-D-galactopyranose molecule at in phase. The observed vibrational spectra were assigned according to the DFT calculations. Results show that the theoretical calculations are in good agreement with the experimental data except somewhat blue shifts due to the intermolecular interactions. The observed resonances at the high frequency above 6 THz originate from distinct intra-molecular vibrational modes, while at the low frequency below 6 THz the observed resonances are dominated by vibrations of hydrogen bonds between the molecules or phonon modes. The comparison of experimental and theoretical studies shows that far-infrared absorption features are highly sensitive to the structure and spatial arrangement of molecules.
Zhang
Tong-Jun
TJ
College of Information and Electrical Engineering, Shandong University of Science and Technology, Qingdao 266510, China. supoptimal@163.com
Cai
Jin-Hui
JH
Zhou
Ze-Kui
ZK
D003460:Crystallization; D005690:Galactose / Q000032:analysis*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D055068:Terahertz Spectroscopy / Q000295:instrumentation / Q000379:methods*; D014732:Vibration
D005690:Galactose