THz spectral analysis of barbituric acid and its dihydrate

Zhuanping Zheng; Aidong Li; Yan Zhi; Jun Dong

doi:10.1117/12.2586799

15 January 2021 THz spectral analysis of barbituric acid and its dihydrate

Zhuanping Zheng, Aidong Li, Yan Zhi, Jun Dong

Proceedings Volume 11761, Fourth International Conference on Photonics and Optical Engineering; 117610D (2021) https://doi.org/10.1117/12.2586799
Event: Fourth International Conference on Photonics and Optical Engineering, 2020, Xi'an, China

Abstract

The THz absorption spectrum of barbituric acid has been investigated utilizing terahertz time-domain spectroscopy (THz-TDS). The vibrational spectra of barbituric acid and its dihydrate have been studied in the framework of density functional theory using Perdew-Burke-Ernzerhof functional. In addition, the comparison of THz patters between barbituric acid and its anhydrate were also performed. It is found that four distinct THz spectral peaks and two shoulder peaks are exhibited in barbituric acid measurement. Peak assignment implies that all measured features come from the intermolecular forces. For barbituric acid dihydrate, three absorption peaks are predicted, which comes from the interactions of barbituric acid and barbituric acid molecules, barbituric acid and water molecules in solid-state. Finally, these different spectral patters indicate the ability of THz spectra to identify hydrate from anhydrate in practice.

Citation Download Citation

Zhuanping Zheng, Aidong Li, Yan Zhi, and Jun Dong "THz spectral analysis of barbituric acid and its dihydrate", Proc. SPIE 11761, Fourth International Conference on Photonics and Optical Engineering, 117610D (15 January 2021); https://doi.org/10.1117/12.2586799

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