A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods

Abstract

The far infrared spectrum of N-acetyl-D-glucosamine has been studied by combining THz–TDS and FTIR characterization techniques with theoretical studies based on semiempirical quantum chemistry methods. A strong spectral peak at 60 cm−1 has been identified, which constitutes the main signature of the material in the terahertz band. Calculated molecular vibrations are in good qualitative and semiquantitative agreement with both the THz-TDS and FTIR experiments. In comparison to previous DFT-based studies, the semiempirical approach chosen herein, suitable for parallel multi-core and GPU acceleration, allows for a full study using periodic boundary conditions and no further approximations within a constrained computing time.

Nitrogen-carbon graphite-like semiconductor synthesized from uric acid

“…calculations of vibration modes in periodic systems is the selection of the relevant vibrations from the whole set of calculated modes [48,56]. All the optimized geometries in this study corresponded to true ground states, except for the 3D system depicted in Fig.…”

Real-time and accurate calibration detection of gout stones based on terahertz and Raman spectroscopy

“…Therefore, FTIR technology can serve as a complementary spectral technique to Terahertz time domain spectroscopy system (THz-TDS) and is a suitable tool for studying low-frequency Terahertz spectra of materials. It can provide more comprehensive and in-depth information for Terahertz band analysis and exhibits high accuracy and reliability (Lepodise, 2020;Chamorro-Posada et al, 2016). Uric acid stones are common in the urinary system and are the only stones that can be dissolved by drugs.…”